1-[(1R,2S)-2-[(3aR,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(4-cyanophenyl)urea

C32H33N5O2 — CID 67150837

About 1-[(1R,2S)-2-[(3aR,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(4-cyanophenyl)urea

1-[(1R,2S)-2-[(3aR,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(4-cyanophenyl)urea (PubChem CID 67150837) has the molecular formula C32H33N5O2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[(3aR,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(4-cyanophenyl)urea.

Molecular Properties

• Compound Name: 1-[(1R,2S)-2-[(3aR,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(4-cyanophenyl)urea
• PubChem CID: 67150837
• Molecular Formula: C32H33N5O2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.26
• IUPAC Name: 1-[(1R,2S)-2-[(3aR,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(4-cyanophenyl)urea
• SMILES: N#Cc1ccc(NC(=O)N[C@@H]2CCCC[C@@H]2C(=O)N2CC[C@@H]3[C@H](c4ccccc4)Nc4ccccc4[C@@H]32)cc1
• InChI: InChI=1S/C32H33N5O2/c33-20-21-14-16-23(17-15-21)34-32(39)36-28-13-7-5-11-25(28)31(38)37-19-18-26-29(22-8-2-1-3-9-22)35-27-12-6-4-10-24(27)30(26)37/h1-4,6,8-10,12,14-17,25-26,28-30,35H,5,7,11,13,18-19H2,(H2,34,36,39)/t25-,26+,28+,29-,30-/m0/s1
• InChIKey: CGEFSDFDIVFBQV-VCCOLTAQSA-N
• XLogP: 6.00
• TPSA: 97.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-[(3aR,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(4-cyanophenyl)urea?

The IUPAC name of 1-[(1R,2S)-2-[(3aR,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(4-cyanophenyl)urea (CID 67150837) is 1-[(1R,2S)-2-[(3aR,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(4-cyanophenyl)urea.

What is the SMILES notation for 1-[(1R,2S)-2-[(3aR,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(4-cyanophenyl)urea?

The canonical SMILES for 1-[(1R,2S)-2-[(3aR,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(4-cyanophenyl)urea is N#Cc1ccc(NC(=O)N[C@@H]2CCCC[C@@H]2C(=O)N2CC[C@@H]3[C@H](c4ccccc4)Nc4ccccc4[C@@H]32)cc1.

What is the InChIKey of 1-[(1R,2S)-2-[(3aR,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(4-cyanophenyl)urea?

The InChIKey is CGEFSDFDIVFBQV-VCCOLTAQSA-N. The full InChI is InChI=1S/C32H33N5O2/c33-20-21-14-16-23(17-15-21)34-32(39)36-28-13-7-5-11-25(28)31(38)37-19-18-26-29(22-8-2-1-3-9-22)35-27-12-6-4-10-24(27)30(26)37/h1-4,6,8-10,12,14-17,25-26,28-30,35H,5,7,11,13,18-19H2,(H2,34,36,39)/t25-,26+,28+,29-,30-/m0/s1.

What are the key properties of 1-[(1R,2S)-2-[(3aR,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(4-cyanophenyl)urea?

1-[(1R,2S)-2-[(3aR,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(4-cyanophenyl)urea has a molecular weight of 519.65 g/mol, XLogP of 6.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,2S)-2-[(3aR,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(4-cyanophenyl)urea is sourced from PubChem (CID 67150837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).