1-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-pyridin-3-ylurea

C30H33N5O2 — CID 67150538

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

1-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-pyridin-3-ylurea (PubChem CID 67150538) has the molecular formula C30H33N5O2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-pyridin-3-ylurea.

Molecular Properties

• Compound Name: 1-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-pyridin-3-ylurea
• PubChem CID: 67150538
• Molecular Formula: C30H33N5O2
• Molecular Weight: 495.63 g/mol
• Exact Mass: 495.26
• IUPAC Name: 1-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-pyridin-3-ylurea
• SMILES: O=C(Nc1cccnc1)N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@H]2[C@H](c3ccccc3)Nc3ccccc3[C@@H]21
• InChI: InChI=1S/C30H33N5O2/c36-29(23-13-5-7-15-26(23)34-30(37)32-21-11-8-17-31-19-21)35-18-16-24-27(20-9-2-1-3-10-20)33-25-14-6-4-12-22(25)28(24)35/h1-4,6,8-12,14,17,19,23-24,26-28,33H,5,7,13,15-16,18H2,(H2,32,34,37)/t23-,24-,26+,27-,28-/m0/s1
• InChIKey: ZDABBERESHZEMQ-DDEQHYEBSA-N
• XLogP: 5.52
• TPSA: 86.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.63
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-pyridin-3-ylurea (CID 67150538) is 1-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-pyridin-3-ylurea.

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

The canonical SMILES for 1-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-pyridin-3-ylurea is O=C(Nc1cccnc1)N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@H]2[C@H](c3ccccc3)Nc3ccccc3[C@@H]21.

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

The InChIKey is ZDABBERESHZEMQ-DDEQHYEBSA-N. The full InChI is InChI=1S/C30H33N5O2/c36-29(23-13-5-7-15-26(23)34-30(37)32-21-11-8-17-31-19-21)35-18-16-24-27(20-9-2-1-3-10-20)33-25-14-6-4-12-22(25)28(24)35/h1-4,6,8-12,14,17,19,23-24,26-28,33H,5,7,13,15-16,18H2,(H2,32,34,37)/t23-,24-,26+,27-,28-/m0/s1.

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

1-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-pyridin-3-ylurea has a molecular weight of 495.63 g/mol, XLogP of 5.52, 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-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 67150538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).