N-[(1R,2S)-2-[4-(4-fluorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide

C31H32FN3O2 — CID 68986214

IUPACN-[(1R,2S)-2-[4-(4-fluorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
SMILESO=C(N[C@@H]1CCCC[C@@H]1C(=O)N1CCC2C(c3ccc(F)cc3)Nc3ccccc3C21)c1ccccc1
InChIInChI=1S/C31H32FN3O2/c32-22-16-14-20(15-17-22)28-25-18-19-35(29(25)23-10-4-6-12-26(23)33-28)31(37)24-11-5-7-13-27(24)34-30(36)21-8-2-1-3-9-21/h1-4,6,8-10,12,14-17,24-25,27-29,33H,5,7,11,13,18-19H2,(H,34,36)/t24-,25?,27+,28?,29?/m0/s1
InChIKeyLNXZJANRTAMOEM-YFMDWWQMSA-N
MW497.61 g/mol
LogP5.87
Rot. Bonds4

About N-[(1R,2S)-2-[4-(4-fluorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide

N-[(1R,2S)-2-[4-(4-fluorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide (PubChem CID 68986214) has the molecular formula C31H32FN3O2 and a molecular weight of 497.61 g/mol. Its IUPAC name is N-[(1R,2S)-2-[4-(4-fluorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[4-(4-fluorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
PubChem CID68986214
Molecular FormulaC31H32FN3O2
Molecular Weight497.61 g/mol
Exact Mass497.25
IUPAC NameN-[(1R,2S)-2-[4-(4-fluorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
SMILESO=C(N[C@@H]1CCCC[C@@H]1C(=O)N1CCC2C(c3ccc(F)cc3)Nc3ccccc3C21)c1ccccc1
InChIInChI=1S/C31H32FN3O2/c32-22-16-14-20(15-17-22)28-25-18-19-35(29(25)23-10-4-6-12-26(23)33-28)31(37)24-11-5-7-13-27(24)34-30(36)21-8-2-1-3-9-21/h1-4,6,8-10,12,14-17,24-25,27-29,33H,5,7,11,13,18-19H2,(H,34,36)/t24-,25?,27+,28?,29?/m0/s1
InChIKeyLNXZJANRTAMOEM-YFMDWWQMSA-N
XLogP5.87
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S,2S)-2-[(3aR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
CID 69068305
N-[(1R,2S)-2-[(3aS,4S,9bS)-4-(1H-pyrrol-3-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide;N-[(1R,2S)-2-[(3aR,4R,9bR)-4-(1H-pyrrol-3-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
CID 157077566
N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(2-methylfuran-3-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
CID 67150689
1-[(1R,2S)-2-[(3aR,4S,9bS)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea
CID 67150522
N-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]cyclohexanecarboxamide
CID 67150463
N-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2,2-dimethylpropanamide
CID 67150426
N-[(1R,2S)-2-[(3aS,4S,9bS)-4-(aminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide;N-[(1R,2S)-2-[(3aR,4R,9bR)-4-(aminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
CID 161294672
N-[(1R,2S)-2-[4-(methylaminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
CID 68574438
1-[2-(4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]-3-(2,2,2-trifluoroethyl)urea
CID 69084773
N-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-6-hydroxyhexanamide
CID 67150632
1-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(2-chlorophenyl)urea
CID 67150563
1-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-pyridin-3-ylurea
CID 67150538

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[4-(4-fluorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide?
The IUPAC name of N-[(1R,2S)-2-[4-(4-fluorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide (CID 68986214) is N-[(1R,2S)-2-[4-(4-fluorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide.
What is the SMILES notation for N-[(1R,2S)-2-[4-(4-fluorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide?
The canonical SMILES for N-[(1R,2S)-2-[4-(4-fluorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide is O=C(N[C@@H]1CCCC[C@@H]1C(=O)N1CCC2C(c3ccc(F)cc3)Nc3ccccc3C21)c1ccccc1.
What is the InChIKey of N-[(1R,2S)-2-[4-(4-fluorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide?
The InChIKey is LNXZJANRTAMOEM-YFMDWWQMSA-N. The full InChI is InChI=1S/C31H32FN3O2/c32-22-16-14-20(15-17-22)28-25-18-19-35(29(25)23-10-4-6-12-26(23)33-28)31(37)24-11-5-7-13-27(24)34-30(36)21-8-2-1-3-9-21/h1-4,6,8-10,12,14-17,24-25,27-29,33H,5,7,11,13,18-19H2,(H,34,36)/t24-,25?,27+,28?,29?/m0/s1.
What are the key properties of N-[(1R,2S)-2-[4-(4-fluorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide?
N-[(1R,2S)-2-[4-(4-fluorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide has a molecular weight of 497.61 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[4-(4-fluorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide is sourced from PubChem (CID 68986214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).