N-[(1R,2S)-2-[(3aR,4S,9bR)-4-cyclohexa-2,4-dien-1-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-methylbenzamide

C32H37N3O2 — CID 70956457

About N-[(1R,2S)-2-[(3aR,4S,9bR)-4-cyclohexa-2,4-dien-1-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-methylbenzamide

N-[(1R,2S)-2-[(3aR,4S,9bR)-4-cyclohexa-2,4-dien-1-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-methylbenzamide (PubChem CID 70956457) has the molecular formula C32H37N3O2 and a molecular weight of 495.67 g/mol. Its IUPAC name is N-[(1R,2S)-2-[(3aR,4S,9bR)-4-cyclohexa-2,4-dien-1-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-2-[(3aR,4S,9bR)-4-cyclohexa-2,4-dien-1-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-methylbenzamide
• PubChem CID: 70956457
• Molecular Formula: C32H37N3O2
• Molecular Weight: 495.67 g/mol
• Exact Mass: 495.29
• IUPAC Name: N-[(1R,2S)-2-[(3aR,4S,9bR)-4-cyclohexa-2,4-dien-1-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-methylbenzamide
• SMILES: Cc1cccc(C(=O)N[C@@H]2CCCC[C@@H]2C(=O)N2CC[C@@H]3[C@H](C4C=CC=CC4)Nc4ccccc4[C@@H]32)c1
• InChI: InChI=1S/C32H37N3O2/c1-21-10-9-13-23(20-21)31(36)34-28-17-8-6-15-25(28)32(37)35-19-18-26-29(22-11-3-2-4-12-22)33-27-16-7-5-14-24(27)30(26)35/h2-5,7,9-11,13-14,16,20,22,25-26,28-30,33H,6,8,12,15,17-19H2,1H3,(H,34,36)/t22?,25-,26+,28+,29-,30-/m0/s1
• InChIKey: HJPSEFBACHWGSU-HISVXAFWSA-N
• XLogP: 5.80
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.67
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[(3aR,4S,9bR)-4-cyclohexa-2,4-dien-1-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-methylbenzamide?

The IUPAC name of N-[(1R,2S)-2-[(3aR,4S,9bR)-4-cyclohexa-2,4-dien-1-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-methylbenzamide (CID 70956457) is N-[(1R,2S)-2-[(3aR,4S,9bR)-4-cyclohexa-2,4-dien-1-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-methylbenzamide.

What is the SMILES notation for N-[(1R,2S)-2-[(3aR,4S,9bR)-4-cyclohexa-2,4-dien-1-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-methylbenzamide?

The canonical SMILES for N-[(1R,2S)-2-[(3aR,4S,9bR)-4-cyclohexa-2,4-dien-1-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@@H]2CCCC[C@@H]2C(=O)N2CC[C@@H]3[C@H](C4C=CC=CC4)Nc4ccccc4[C@@H]32)c1.

What is the InChIKey of N-[(1R,2S)-2-[(3aR,4S,9bR)-4-cyclohexa-2,4-dien-1-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-methylbenzamide?

The InChIKey is HJPSEFBACHWGSU-HISVXAFWSA-N. The full InChI is InChI=1S/C32H37N3O2/c1-21-10-9-13-23(20-21)31(36)34-28-17-8-6-15-25(28)32(37)35-19-18-26-29(22-11-3-2-4-12-22)33-27-16-7-5-14-24(27)30(26)35/h2-5,7,9-11,13-14,16,20,22,25-26,28-30,33H,6,8,12,15,17-19H2,1H3,(H,34,36)/t22?,25-,26+,28+,29-,30-/m0/s1.

What are the key properties of N-[(1R,2S)-2-[(3aR,4S,9bR)-4-cyclohexa-2,4-dien-1-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-methylbenzamide?

N-[(1R,2S)-2-[(3aR,4S,9bR)-4-cyclohexa-2,4-dien-1-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-methylbenzamide has a molecular weight of 495.67 g/mol, XLogP of 5.80, 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-[(3aR,4S,9bR)-4-cyclohexa-2,4-dien-1-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-methylbenzamide is sourced from PubChem (CID 70956457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).