N-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]cyclohexanecarboxamide

C31H39N3O2 — CID 67150463

IUPACN-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]cyclohexanecarboxamide
SMILESO=C(N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@H]2[C@H](c3ccccc3)Nc3ccccc3[C@@H]21)C1CCCCC1
InChIInChI=1S/C31H39N3O2/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/h1,3-4,7,9,11-12,15,17,22,24-25,27-29,32H,2,5-6,8,10,13-14,16,18-20H2,(H,33,35)/t24-,25-,27+,28-,29-/m0/s1
InChIKeyIMSZDMKLIVWYDB-CIMCPGRJSA-N
MW485.67 g/mol
LogP6.00
Rot. Bonds4

About N-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]cyclohexanecarboxamide

N-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]cyclohexanecarboxamide (PubChem CID 67150463) has the molecular formula C31H39N3O2 and a molecular weight of 485.67 g/mol. Its IUPAC name is N-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]cyclohexanecarboxamide
PubChem CID67150463
Molecular FormulaC31H39N3O2
Molecular Weight485.67 g/mol
Exact Mass485.30
IUPAC NameN-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]cyclohexanecarboxamide
SMILESO=C(N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@H]2[C@H](c3ccccc3)Nc3ccccc3[C@@H]21)C1CCCCC1
InChIInChI=1S/C31H39N3O2/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/h1,3-4,7,9,11-12,15,17,22,24-25,27-29,32H,2,5-6,8,10,13-14,16,18-20H2,(H,33,35)/t24-,25-,27+,28-,29-/m0/s1
InChIKeyIMSZDMKLIVWYDB-CIMCPGRJSA-N
XLogP6.00
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]cyclohexanecarboxamide?
The IUPAC name of 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) is N-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]cyclohexanecarboxamide is O=C(N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@H]2[C@H](c3ccccc3)Nc3ccccc3[C@@H]21)C1CCCCC1.
What is the InChIKey of N-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]cyclohexanecarboxamide?
The InChIKey is IMSZDMKLIVWYDB-CIMCPGRJSA-N. The full InChI is InChI=1S/C31H39N3O2/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/h1,3-4,7,9,11-12,15,17,22,24-25,27-29,32H,2,5-6,8,10,13-14,16,18-20H2,(H,33,35)/t24-,25-,27+,28-,29-/m0/s1.
What are the key properties of N-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]cyclohexanecarboxamide?
N-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]cyclohexanecarboxamide has a molecular weight of 485.67 g/mol, XLogP of 6.00, 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-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]cyclohexanecarboxamide is sourced from PubChem (CID 67150463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).