N-[(1R,2S)-2-[(3aS,4S,9bS)-4-(aminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide;N-[(1R,2S)-2-[(3aR,4R,9bR)-4-(aminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide

C52H64N8O4 — CID 161294672

About N-[(1R,2S)-2-[(3aS,4S,9bS)-4-(aminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide;N-[(1R,2S)-2-[(3aR,4R,9bR)-4-(aminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide

N-[(1R,2S)-2-[(3aS,4S,9bS)-4-(aminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide;N-[(1R,2S)-2-[(3aR,4R,9bR)-4-(aminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide (PubChem CID 161294672) has the molecular formula C52H64N8O4 and a molecular weight of 865.14 g/mol. Its IUPAC name is N-[(1R,2S)-2-[(3aS,4S,9bS)-4-(aminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide;N-[(1R,2S)-2-[(3aR,4R,9bR)-4-(aminomethyl)-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-(aminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide;N-[(1R,2S)-2-[(3aR,4R,9bR)-4-(aminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
• PubChem CID: 161294672
• Molecular Formula: C52H64N8O4
• Molecular Weight: 865.14 g/mol
• Exact Mass: 864.51
• IUPAC Name: N-[(1R,2S)-2-[(3aS,4S,9bS)-4-(aminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide;N-[(1R,2S)-2-[(3aR,4R,9bR)-4-(aminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
• SMILES: NC[C@@H]1Nc2ccccc2[C@H]2[C@@H]1CCN2C(=O)[C@H]1CCCC[C@H]1NC(=O)c1ccccc1.NC[C@H]1Nc2ccccc2[C@@H]2[C@H]1CCN2C(=O)[C@H]1CCCC[C@H]1NC(=O)c1ccccc1
• InChI: InChI=1S/2C26H32N4O2/c2*27-16-23-19-14-15-30(24(19)18-10-4-6-12-21(18)28-23)26(32)20-11-5-7-13-22(20)29-25(31)17-8-2-1-3-9-17/h2*1-4,6,8-10,12,19-20,22-24,28H,5,7,11,13-16,27H2,(H,29,31)/t19-,20+,22-,23+,24+;19-,20-,22+,23+,24+/m10/s1
• InChIKey: VGUVOOLPCZUNBJ-VZNRXMFISA-N
• XLogP: 6.64
• TPSA: 174.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.14
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[(3aS,4S,9bS)-4-(aminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide;N-[(1R,2S)-2-[(3aR,4R,9bR)-4-(aminomethyl)-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-(aminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide;N-[(1R,2S)-2-[(3aR,4R,9bR)-4-(aminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide (CID 161294672) is N-[(1R,2S)-2-[(3aS,4S,9bS)-4-(aminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide;N-[(1R,2S)-2-[(3aR,4R,9bR)-4-(aminomethyl)-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-(aminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide;N-[(1R,2S)-2-[(3aR,4R,9bR)-4-(aminomethyl)-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-(aminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide;N-[(1R,2S)-2-[(3aR,4R,9bR)-4-(aminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide is NC[C@@H]1Nc2ccccc2[C@H]2[C@@H]1CCN2C(=O)[C@H]1CCCC[C@H]1NC(=O)c1ccccc1.NC[C@H]1Nc2ccccc2[C@@H]2[C@H]1CCN2C(=O)[C@H]1CCCC[C@H]1NC(=O)c1ccccc1.

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

The InChIKey is VGUVOOLPCZUNBJ-VZNRXMFISA-N. The full InChI is InChI=1S/2C26H32N4O2/c2*27-16-23-19-14-15-30(24(19)18-10-4-6-12-21(18)28-23)26(32)20-11-5-7-13-22(20)29-25(31)17-8-2-1-3-9-17/h2*1-4,6,8-10,12,19-20,22-24,28H,5,7,11,13-16,27H2,(H,29,31)/t19-,20+,22-,23+,24+;19-,20-,22+,23+,24+/m10/s1.

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

N-[(1R,2S)-2-[(3aS,4S,9bS)-4-(aminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide;N-[(1R,2S)-2-[(3aR,4R,9bR)-4-(aminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide has a molecular weight of 865.14 g/mol, XLogP of 6.64, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-2-[(3aS,4S,9bS)-4-(aminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide;N-[(1R,2S)-2-[(3aR,4R,9bR)-4-(aminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide is sourced from PubChem (CID 161294672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).