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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35893541
35893541
35893623
35893623
35893625
35893625
35554466
35554466
35554469
35554469

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(2-fluorophenyl)-N-isobutyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5R)-3-(2-fluorophenyl)-N-is…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.32 10.74 -10.4 1 4 0 36 381.495 4 ↓

Analogs

35893623
35893623
35893625
35893625
35893539
35893539
35554466
35554466
35554469
35554469

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(2-fluorophenyl)-N-isobutyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5S)-3-(2-fluorophenyl)-N-is…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.32 10.46 -10.5 1 4 0 36 381.495 4 ↓

Analogs

35893545
35893545

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(2-fluorophenyl)-N-(2-methoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carb (4aS,5R)-3-(2-fluorophenyl)-N-(2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.19 8.29 -11.16 1 5 0 45 383.467 5 ↓

Analogs

35893543
35893543

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(2-fluorophenyl)-N-(2-methoxyethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carb (4aS,5S)-3-(2-fluorophenyl)-N-(2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.19 8.02 -11.25 1 5 0 45 383.467 5 ↓

Analogs

35893564
35893564

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-N-ethyl-3-(2-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5R)-N-ethyl-3-(2-fluorophen…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.58 9.22 -10.72 1 4 0 36 353.441 3 ↓

Analogs

35893562
35893562

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-N-ethyl-3-(2-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5S)-N-ethyl-3-(2-fluorophen…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.58 8.94 -10.96 1 4 0 36 353.441 3 ↓

Analogs

35893572
35893572

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(2-fluorophenyl)-N-(3-methoxypropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-car (4aS,5R)-3-(2-fluorophenyl)-N-(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.46 9.04 -11.19 1 5 0 45 397.494 6 ↓

Analogs

35893570
35893570

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(2-fluorophenyl)-N-(3-methoxypropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-car (4aS,5S)-3-(2-fluorophenyl)-N-(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.46 8.76 -11.4 1 5 0 45 397.494 6 ↓

Analogs

35893625
35893625
35893539
35893539
35893541
35893541
35554466
35554466
35554469
35554469

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(2-fluorophenyl)-N-isopentyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5R)-3-(2-fluorophenyl)-N-is…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.85 11.27 -10.48 1 4 0 36 395.522 5 ↓

Analogs

35893539
35893539
35893541
35893541
35893623
35893623
35554466
35554466
35554469
35554469

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(2-fluorophenyl)-N-isopentyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5S)-3-(2-fluorophenyl)-N-is…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.85 10.98 -10.63 1 4 0 36 395.522 5 ↓

Analogs

35893629
35893629

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-N-allyl-3-(2-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5R)-N-allyl-3-(2-fluorophen…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.85 9.77 -10.43 1 4 0 36 365.452 4 ↓

Analogs

35893627
35893627

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-N-allyl-3-(2-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5S)-N-allyl-3-(2-fluorophen…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.85 9.49 -10.55 1 4 0 36 365.452 4 ↓

Analogs

35893730
35893730
35870121
35870121
35870122
35870122
35870126
35870126
35870127
35870127

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-N-isopropyl-3-(2-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamid (4aS,5R)-N-isopropyl-3-(2-methox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.77 9.33 -10.99 1 5 0 45 379.504 4 ↓

Analogs

35870121
35870121
35870122
35870122
35870126
35870126
35870127
35870127
35893728
35893728

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-N-isopropyl-3-(2-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamid (4aS,5S)-N-isopropyl-3-(2-methox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.77 9.06 -10.55 1 5 0 45 379.504 4 ↓

Analogs

35893734
35893734

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(2-methoxyphenyl)-N-(3-methoxypropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-ca (4aS,5R)-3-(2-methoxyphenyl)-N-(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.35 8.34 -11.49 1 6 0 54 409.53 7 ↓

Analogs

35893732
35893732

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(2-methoxyphenyl)-N-(3-methoxypropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-ca (4aS,5S)-3-(2-methoxyphenyl)-N-(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.35 8.06 -11.08 1 6 0 54 409.53 7 ↓

Analogs

35893864
35893864
35543345
35543345
35543347
35543347
35543349
35543349
35543351
35543351

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(4-chlorophenyl)-N-isobutyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5R)-3-(4-chlorophenyl)-N-is…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.89 10.75 -9.99 1 4 0 36 397.95 4 ↓

Analogs

35893862
35893862
35543345
35543345
35543347
35543347
35543349
35543349
35543351
35543351

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(4-chlorophenyl)-N-isobutyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5S)-3-(4-chlorophenyl)-N-is…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.89 10.47 -7.97 1 4 0 36 397.95 4 ↓

Analogs

35893895
35893895
35869858
35869858
35869859
35869859
35869860
35869860
35869861
35869861

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(3-chlorophenyl)-N-isobutyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5R)-3-(3-chlorophenyl)-N-is…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.86 10.74 -9.82 1 4 0 36 397.95 4 ↓

Analogs

35543385
35543385
35543387
35543387
35543389
35543389
35543391
35543391
35869858
35869858

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(3-chlorophenyl)-N-isobutyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5S)-3-(3-chlorophenyl)-N-is…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.86 10.47 -7.35 1 4 0 36 397.95 4 ↓

Analogs

35893926
35893926
35893968
35893968
35893970
35893970
35869878
35869878
35869879
35869879

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(4-fluorophenyl)-N-isobutyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5R)-3-(4-fluorophenyl)-N-is…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.37 10.3 -10.65 1 4 0 36 381.495 4 ↓

Analogs

35893968
35893968
35893970
35893970
35869878
35869878
35869879
35869879
35869880
35869880

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(4-fluorophenyl)-N-isobutyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5S)-3-(4-fluorophenyl)-N-is…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.37 10.02 -8.58 1 4 0 36 381.495 4 ↓

Analogs

35893942
35893942

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(4-fluorophenyl)-N-(3-methoxypropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-car (4aS,5R)-3-(4-fluorophenyl)-N-(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.50 8.6 -11.53 1 5 0 45 397.494 6 ↓

Analogs

35893940
35893940

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(4-fluorophenyl)-N-(3-methoxypropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-car (4aS,5S)-3-(4-fluorophenyl)-N-(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.50 8.32 -9.49 1 5 0 45 397.494 6 ↓

Analogs

35893970
35893970
35869878
35869878
35869879
35869879
35869880
35869880
35869881
35869881

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(4-fluorophenyl)-N-isopentyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5R)-3-(4-fluorophenyl)-N-is…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.90 10.83 -10.76 1 4 0 36 395.522 5 ↓

Analogs

35869878
35869878
35869879
35869879
35869880
35869880
35869881
35869881
35893924
35893924

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(4-fluorophenyl)-N-isopentyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5S)-3-(4-fluorophenyl)-N-is…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.90 10.54 -8.68 1 4 0 36 395.522 5 ↓

Analogs

35893989
35893989
35894012
35894012
35894014
35894014
35869902
35869902
35869903
35869903

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-N-isobutyl-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5R)-N-isobutyl-3-phenyl-1,2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.21 10.23 -10.45 1 4 0 36 363.505 4 ↓

Analogs

35894012
35894012
35894014
35894014
35869902
35869902
35869903
35869903
35869904
35869904

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-N-isobutyl-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5S)-N-isobutyl-3-phenyl-1,2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.21 9.95 -8.55 1 4 0 36 363.505 4 ↓

Analogs

35894001
35894001

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-N-(3-methoxypropyl)-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5R)-N-(3-methoxypropyl)-3-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.34 8.53 -11.1 1 5 0 45 379.504 6 ↓

Analogs

35893999
35893999

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-N-(3-methoxypropyl)-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5S)-N-(3-methoxypropyl)-3-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.34 8.25 -9.44 1 5 0 45 379.504 6 ↓

Analogs

35894014
35894014
35869902
35869902
35869903
35869903
35869904
35869904
35869905
35869905

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-N-isopentyl-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5R)-N-isopentyl-3-phenyl-1,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.74 10.76 -10.43 1 4 0 36 377.532 5 ↓

Analogs

35869902
35869902
35869903
35869903
35869904
35869904
35869905
35869905
35870652
35870652

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Popular Name: (4aS,5S)-N-isopentyl-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5S)-N-isopentyl-3-phenyl-1,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.74 10.47 -8.65 1 4 0 36 377.532 5 ↓

Analogs

35894068
35894068
35869977
35869977
35869978
35869978

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Popular Name: (4aS,5R)-N-isopropyl-3-(3-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamid (4aS,5R)-N-isopropyl-3-(3-methox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.79 8.82 -12.32 1 5 0 45 379.504 4 ↓

Analogs

35869977
35869977
35869978
35869978
35894066
35894066

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-N-isopropyl-3-(3-methoxyphenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamid (4aS,5S)-N-isopropyl-3-(3-methox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.79 8.55 -9.53 1 5 0 45 379.504 4 ↓

Analogs

35894076
35894076
35911123
35911123

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(3-methoxyphenyl)-N-(3-methoxypropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-ca (4aS,5R)-3-(3-methoxyphenyl)-N-(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.37 7.83 -12.89 1 6 0 54 409.53 7 ↓

Analogs

35911123
35911123
35894074
35894074

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(3-methoxyphenyl)-N-(3-methoxypropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-ca (4aS,5S)-3-(3-methoxyphenyl)-N-(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.37 7.55 -10.24 1 6 0 54 409.53 7 ↓

Analogs

35894082
35894082

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Popular Name: (4aS,5R)-3-(2-cyanophenyl)-N-isobutyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5R)-3-(2-cyanophenyl)-N-iso…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.91 11.29 -12.01 1 5 0 59 388.515 4 ↓

Analogs

35894080
35894080

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(2-cyanophenyl)-N-isobutyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aS,5S)-3-(2-cyanophenyl)-N-iso…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.91 11.01 -13.25 1 5 0 59 388.515 4 ↓

Analogs

35894088
35894088

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Popular Name: (4aS,5R)-3-(5-chloro-2-methoxy-phenyl)-N-(3-methoxypropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quin (4aS,5R)-3-(5-chloro-2-methoxy-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.00 8.86 -11.2 1 6 0 54 443.975 7 ↓

Analogs

35894086
35894086

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(5-chloro-2-methoxy-phenyl)-N-(3-methoxypropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quin (4aS,5S)-3-(5-chloro-2-methoxy-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.00 8.59 -10.06 1 6 0 54 443.975 7 ↓

Analogs

35870115
35870115
35870116
35870116

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Popular Name: (4aR,5S)-N-isopropyl-3-(p-tolyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aR,5S)-N-isopropyl-3-(p-tolyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.21 10.7 -9.85 1 4 0 36 363.505 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,5S)-N-isopentyl-3-(p-tolyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (4aR,5S)-N-isopentyl-3-(p-tolyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.19 11.94 -9.92 1 4 0 36 391.559 5 ↓

Analogs

35894475
35894475
35894477
35894477
35894478
35894478
35894480
35894480
35894490
35894490

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(2-fluorophenyl)-N-[(1R)-1-methylpropyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]qui (4aS,5R)-3-(2-fluorophenyl)-N-[(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.34 11.69 -12.92 1 7 0 81 426.492 5 ↓

Analogs

35894477
35894477
35894478
35894478
35894491
35894491
35894493
35894493
35894473
35894473

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(2-fluorophenyl)-N-[(1S)-1-methylpropyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]qui (4aS,5R)-3-(2-fluorophenyl)-N-[(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.34 11.69 -13.02 1 7 0 81 426.492 5 ↓

Analogs

35894478
35894478
35894480
35894480
35894490
35894490
35894491
35894491
35894493
35894493

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(2-fluorophenyl)-N-[(1R)-1-methylpropyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]qui (4aS,5S)-3-(2-fluorophenyl)-N-[(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.34 11.43 -13.11 1 7 0 81 426.492 5 ↓

Analogs

35894480
35894480
35894490
35894490
35894491
35894491
35894493
35894493
35894473
35894473

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(2-fluorophenyl)-N-[(1S)-1-methylpropyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]qui (4aS,5S)-3-(2-fluorophenyl)-N-[(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.34 11.43 -13.11 1 7 0 81 426.492 5 ↓

Analogs

35894493
35894493
35894473
35894473
35894475
35894475
35894477
35894477
35894478
35894478

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-(2-fluorophenyl)-N-isopentyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-car (4aS,5R)-3-(2-fluorophenyl)-N-is…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.79 11.97 -13.16 1 7 0 81 440.519 6 ↓

Analogs

35894473
35894473
35894475
35894475
35894477
35894477
35894478
35894478
35894480
35894480

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-(2-fluorophenyl)-N-isopentyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-car (4aS,5S)-3-(2-fluorophenyl)-N-is…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.79 11.7 -13.11 1 7 0 81 440.519 6 ↓

Analogs

35894530
35894530
35894544
35894544
35894545
35894545
35555155
35555155
35555152
35555152

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-N-isobutyl-3-(2-methoxyphenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-car (4aS,5R)-N-isobutyl-3-(2-methoxy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.15 10.74 -13.47 1 8 0 91 438.528 6 ↓

Analogs

35894544
35894544
35894545
35894545
35894528
35894528
35555155
35555155
35555152
35555152

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-N-isobutyl-3-(2-methoxyphenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-car (4aS,5S)-N-isobutyl-3-(2-methoxy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.15 10.47 -12.52 1 8 0 91 438.528 6 ↓

Parameters Provided:

ring.id = 41421
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 41421 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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