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

C58H64N8O4 — CID 157077566

About 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

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 (PubChem CID 157077566) has the molecular formula C58H64N8O4 and a molecular weight of 937.20 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157077566
• Molecular Formula: C58H64N8O4
• Molecular Weight: 937.20 g/mol
• Exact Mass: 936.51
• IUPAC Name: 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
• SMILES: O=C(N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@@H]2[C@H](c3cc[nH]c3)Nc3ccccc3[C@@H]21)c1ccccc1.O=C(N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@H]2[C@@H](c3cc[nH]c3)Nc3ccccc3[C@H]21)c1ccccc1
• InChI: InChI=1S/2C29H32N4O2/c2*34-28(19-8-2-1-3-9-19)32-25-13-7-5-11-22(25)29(35)33-17-15-23-26(20-14-16-30-18-20)31-24-12-6-4-10-21(24)27(23)33/h2*1-4,6,8-10,12,14,16,18,22-23,25-27,30-31H,5,7,11,13,15,17H2,(H,32,34)/t22-,23+,25+,26-,27-;22-,23-,25+,26+,27+/m00/s1
• InChIKey: ADDNLNRMGNFTGB-DKUSKJECSA-N
• XLogP: 10.12
• TPSA: 154.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.20
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@@H]2[C@H](c3cc[nH]c3)Nc3ccccc3[C@@H]21)c1ccccc1.O=C(N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@H]2[C@@H](c3cc[nH]c3)Nc3ccccc3[C@H]21)c1ccccc1.

What is the InChIKey of 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?

The InChIKey is ADDNLNRMGNFTGB-DKUSKJECSA-N. The full InChI is InChI=1S/2C29H32N4O2/c2*34-28(19-8-2-1-3-9-19)32-25-13-7-5-11-22(25)29(35)33-17-15-23-26(20-14-16-30-18-20)31-24-12-6-4-10-21(24)27(23)33/h2*1-4,6,8-10,12,14,16,18,22-23,25-27,30-31H,5,7,11,13,15,17H2,(H,32,34)/t22-,23+,25+,26-,27-;22-,23-,25+,26+,27+/m00/s1.

What are the key properties of 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?

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 has a molecular weight of 937.20 g/mol, XLogP of 10.12, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157077566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).