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

C31H41N3O2 — CID 68574229

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

N-[(1R,2S)-2-(4-hexyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]benzamide (PubChem CID 68574229) has the molecular formula C31H41N3O2 and a molecular weight of 487.69 g/mol. Its IUPAC name is N-[(1R,2S)-2-(4-hexyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]benzamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-2-(4-hexyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]benzamide
• PubChem CID: 68574229
• Molecular Formula: C31H41N3O2
• Molecular Weight: 487.69 g/mol
• Exact Mass: 487.32
• IUPAC Name: N-[(1R,2S)-2-(4-hexyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]benzamide
• SMILES: CCCCCCC1Nc2ccccc2C2C1CCN2C(=O)[C@H]1CCCC[C@H]1NC(=O)c1ccccc1
• InChI: InChI=1S/C31H41N3O2/c1-2-3-4-8-17-27-24-20-21-34(29(24)23-15-9-11-18-26(23)32-27)31(36)25-16-10-12-19-28(25)33-30(35)22-13-6-5-7-14-22/h5-7,9,11,13-15,18,24-25,27-29,32H,2-4,8,10,12,16-17,19-21H2,1H3,(H,33,35)/t24?,25-,27?,28+,29?/m0/s1
• InChIKey: HXGNZZOQKPJWBO-HENKDJBBSA-N
• XLogP: 6.33
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.69
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(4-hexyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]benzamide?

The IUPAC name of N-[(1R,2S)-2-(4-hexyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]benzamide (CID 68574229) is N-[(1R,2S)-2-(4-hexyl-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-hexyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]benzamide?

The canonical SMILES for N-[(1R,2S)-2-(4-hexyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]benzamide is CCCCCCC1Nc2ccccc2C2C1CCN2C(=O)[C@H]1CCCC[C@H]1NC(=O)c1ccccc1.

What is the InChIKey of N-[(1R,2S)-2-(4-hexyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]benzamide?

The InChIKey is HXGNZZOQKPJWBO-HENKDJBBSA-N. The full InChI is InChI=1S/C31H41N3O2/c1-2-3-4-8-17-27-24-20-21-34(29(24)23-15-9-11-18-26(23)32-27)31(36)25-16-10-12-19-28(25)33-30(35)22-13-6-5-7-14-22/h5-7,9,11,13-15,18,24-25,27-29,32H,2-4,8,10,12,16-17,19-21H2,1H3,(H,33,35)/t24?,25-,27?,28+,29?/m0/s1.

What are the key properties of N-[(1R,2S)-2-(4-hexyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]benzamide?

N-[(1R,2S)-2-(4-hexyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]benzamide has a molecular weight of 487.69 g/mol, XLogP of 6.33, 8 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-hexyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]benzamide is sourced from PubChem (CID 68574229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).