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

C31H33N3O2 — CID 69068305

IUPACN-[(1S,2S)-2-[(3aR)-4-phenyl-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)N1CC[C@@H]2C(c3ccccc3)Nc3ccccc3C21)c1ccccc1
InChIInChI=1S/C31H33N3O2/c35-30(22-13-5-2-6-14-22)33-27-18-10-8-16-24(27)31(36)34-20-19-25-28(21-11-3-1-4-12-21)32-26-17-9-7-15-23(26)29(25)34/h1-7,9,11-15,17,24-25,27-29,32H,8,10,16,18-20H2,(H,33,35)/t24-,25+,27-,28?,29?/m0/s1
InChIKeyUOCCTROPVAYCRX-GHISULHPSA-N
MW479.62 g/mol
LogP5.73
Rot. Bonds4

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

N-[(1S,2S)-2-[(3aR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide (PubChem CID 69068305) has the molecular formula C31H33N3O2 and a molecular weight of 479.62 g/mol. Its IUPAC name is N-[(1S,2S)-2-[(3aR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[(3aR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
PubChem CID69068305
Molecular FormulaC31H33N3O2
Molecular Weight479.62 g/mol
Exact Mass479.26
IUPAC NameN-[(1S,2S)-2-[(3aR)-4-phenyl-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)N1CC[C@@H]2C(c3ccccc3)Nc3ccccc3C21)c1ccccc1
InChIInChI=1S/C31H33N3O2/c35-30(22-13-5-2-6-14-22)33-27-18-10-8-16-24(27)31(36)34-20-19-25-28(21-11-3-1-4-12-21)32-26-17-9-7-15-23(26)29(25)34/h1-7,9,11-15,17,24-25,27-29,32H,8,10,16,18-20H2,(H,33,35)/t24-,25+,27-,28?,29?/m0/s1
InChIKeyUOCCTROPVAYCRX-GHISULHPSA-N
XLogP5.73
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(1S,2S)-2-[(3aR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[(3aR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide?
The IUPAC name of N-[(1S,2S)-2-[(3aR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide (CID 69068305) is N-[(1S,2S)-2-[(3aR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide.
What is the SMILES notation for N-[(1S,2S)-2-[(3aR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide?
The canonical SMILES for N-[(1S,2S)-2-[(3aR)-4-phenyl-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)N1CC[C@@H]2C(c3ccccc3)Nc3ccccc3C21)c1ccccc1.
What is the InChIKey of N-[(1S,2S)-2-[(3aR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide?
The InChIKey is UOCCTROPVAYCRX-GHISULHPSA-N. The full InChI is InChI=1S/C31H33N3O2/c35-30(22-13-5-2-6-14-22)33-27-18-10-8-16-24(27)31(36)34-20-19-25-28(21-11-3-1-4-12-21)32-26-17-9-7-15-23(26)29(25)34/h1-7,9,11-15,17,24-25,27-29,32H,8,10,16,18-20H2,(H,33,35)/t24-,25+,27-,28?,29?/m0/s1.
What are the key properties of N-[(1S,2S)-2-[(3aR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide?
N-[(1S,2S)-2-[(3aR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide has a molecular weight of 479.62 g/mol, XLogP of 5.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-[(3aR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide is sourced from PubChem (CID 69068305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).