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

C30H33N3O3 — CID 67150689

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

N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(2-methylfuran-3-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide (PubChem CID 67150689) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(2-methylfuran-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,4R,9bR)-4-(2-methylfuran-3-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
• PubChem CID: 67150689
• Molecular Formula: C30H33N3O3
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.25
• IUPAC Name: N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(2-methylfuran-3-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
• SMILES: Cc1occc1[C@@H]1Nc2ccccc2[C@H]2[C@H]1CCN2C(=O)[C@H]1CCCC[C@H]1NC(=O)c1ccccc1
• InChI: InChI=1S/C30H33N3O3/c1-19-21(16-18-36-19)27-24-15-17-33(28(24)22-11-5-7-13-25(22)31-27)30(35)23-12-6-8-14-26(23)32-29(34)20-9-3-2-4-10-20/h2-5,7,9-11,13,16,18,23-24,26-28,31H,6,8,12,14-15,17H2,1H3,(H,32,34)/t23-,24-,26+,27-,28-/m0/s1
• InChIKey: CYXBDSNAGGFJMK-DDEQHYEBSA-N
• XLogP: 5.63
• TPSA: 74.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(2-methylfuran-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,4R,9bR)-4-(2-methylfuran-3-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide (CID 67150689) is N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(2-methylfuran-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,4R,9bR)-4-(2-methylfuran-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,4R,9bR)-4-(2-methylfuran-3-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide is Cc1occc1[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,4R,9bR)-4-(2-methylfuran-3-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide?

The InChIKey is CYXBDSNAGGFJMK-DDEQHYEBSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-19-21(16-18-36-19)27-24-15-17-33(28(24)22-11-5-7-13-25(22)31-27)30(35)23-12-6-8-14-26(23)32-29(34)20-9-3-2-4-10-20/h2-5,7,9-11,13,16,18,23-24,26-28,31H,6,8,12,14-15,17H2,1H3,(H,32,34)/t23-,24-,26+,27-,28-/m0/s1.

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

N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(2-methylfuran-3-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide has a molecular weight of 483.61 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(2-methylfuran-3-yl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide is sourced from PubChem (CID 67150689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).