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

C31H33ClN4O2 — CID 67150563

IUPAC1-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(2-chlorophenyl)urea
SMILESO=C(Nc1ccccc1Cl)N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@H]2[C@H](c3ccccc3)Nc3ccccc3[C@@H]21
InChIInChI=1S/C31H33ClN4O2/c32-24-14-6-9-17-27(24)35-31(38)34-26-16-8-5-13-22(26)30(37)36-19-18-23-28(20-10-2-1-3-11-20)33-25-15-7-4-12-21(25)29(23)36/h1-4,6-7,9-12,14-15,17,22-23,26,28-29,33H,5,8,13,16,18-19H2,(H2,34,35,38)/t22-,23-,26+,28-,29-/m0/s1
InChIKeyVFOFBOSCMSNBFR-WLPPXWGBSA-N
MW529.08 g/mol
LogP6.78
Rot. Bonds4

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-(2-chlorophenyl)urea

1-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(2-chlorophenyl)urea (PubChem CID 67150563) has the molecular formula C31H33ClN4O2 and a molecular weight of 529.08 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-(2-chlorophenyl)urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(2-chlorophenyl)urea
PubChem CID67150563
Molecular FormulaC31H33ClN4O2
Molecular Weight529.08 g/mol
Exact Mass528.23
IUPAC Name1-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(2-chlorophenyl)urea
SMILESO=C(Nc1ccccc1Cl)N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@H]2[C@H](c3ccccc3)Nc3ccccc3[C@@H]21
InChIInChI=1S/C31H33ClN4O2/c32-24-14-6-9-17-27(24)35-31(38)34-26-16-8-5-13-22(26)30(37)36-19-18-23-28(20-10-2-1-3-11-20)33-25-15-7-4-12-21(25)29(23)36/h1-4,6-7,9-12,14-15,17,22-23,26,28-29,33H,5,8,13,16,18-19H2,(H2,34,35,38)/t22-,23-,26+,28-,29-/m0/s1
InChIKeyVFOFBOSCMSNBFR-WLPPXWGBSA-N
XLogP6.78
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.08
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(2-chlorophenyl)urea with MolForge

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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-(2-chlorophenyl)urea?
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-(2-chlorophenyl)urea (CID 67150563) 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-(2-chlorophenyl)urea.
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-(2-chlorophenyl)urea?
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-(2-chlorophenyl)urea is O=C(Nc1ccccc1Cl)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-(2-chlorophenyl)urea?
The InChIKey is VFOFBOSCMSNBFR-WLPPXWGBSA-N. The full InChI is InChI=1S/C31H33ClN4O2/c32-24-14-6-9-17-27(24)35-31(38)34-26-16-8-5-13-22(26)30(37)36-19-18-23-28(20-10-2-1-3-11-20)33-25-15-7-4-12-21(25)29(23)36/h1-4,6-7,9-12,14-15,17,22-23,26,28-29,33H,5,8,13,16,18-19H2,(H2,34,35,38)/t22-,23-,26+,28-,29-/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-(2-chlorophenyl)urea?
1-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(2-chlorophenyl)urea has a molecular weight of 529.08 g/mol, XLogP of 6.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 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-(2-chlorophenyl)urea is sourced from PubChem (CID 67150563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).