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

C31H34N4O2 — CID 67150522

IUPAC1-[(1R,2S)-2-[(3aR,4S,9bS)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@@H]2[C@@H](c3ccccc3)Nc3ccccc3[C@H]21
InChIInChI=1S/C31H34N4O2/c36-30(24-16-8-10-18-27(24)34-31(37)32-22-13-5-2-6-14-22)35-20-19-25-28(21-11-3-1-4-12-21)33-26-17-9-7-15-23(26)29(25)35/h1-7,9,11-15,17,24-25,27-29,33H,8,10,16,18-20H2,(H2,32,34,37)/t24-,25+,27+,28+,29+/m0/s1
InChIKeyJMAWVPBEIPDAKE-CAMSERHBSA-N
MW494.64 g/mol
LogP6.12
Rot. Bonds4

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

1-[(1R,2S)-2-[(3aR,4S,9bS)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea (PubChem CID 67150522) has the molecular formula C31H34N4O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[(3aR,4S,9bS)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(1R,2S)-2-[(3aR,4S,9bS)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea
PubChem CID67150522
Molecular FormulaC31H34N4O2
Molecular Weight494.64 g/mol
Exact Mass494.27
IUPAC Name1-[(1R,2S)-2-[(3aR,4S,9bS)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@@H]2[C@@H](c3ccccc3)Nc3ccccc3[C@H]21
InChIInChI=1S/C31H34N4O2/c36-30(24-16-8-10-18-27(24)34-31(37)32-22-13-5-2-6-14-22)35-20-19-25-28(21-11-3-1-4-12-21)33-26-17-9-7-15-23(26)29(25)35/h1-7,9,11-15,17,24-25,27-29,33H,8,10,16,18-20H2,(H2,32,34,37)/t24-,25+,27+,28+,29+/m0/s1
InChIKeyJMAWVPBEIPDAKE-CAMSERHBSA-N
XLogP6.12
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,2S)-2-[(3aR,4S,9bS)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
N-[(1S,2S)-2-[(3aR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
CID 69068305
N-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]cyclohexanecarboxamide
CID 67150463
N-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2,2-dimethylpropanamide
CID 67150426
1-[2-(4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]-3-(2,2,2-trifluoroethyl)urea
CID 69084773
1-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea
CID 67150752
N-[(1R,2S)-2-[4-(4-fluorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
CID 68986214
N-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-6-hydroxyhexanamide
CID 67150632
1-[(1R,2S)-2-[(3aR,4R,9bR)-4-phenyl-2,3,3a,4,5,8,9,9b-octahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea
CID 68574456
1-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(3-morpholin-4-ylpropyl)urea
CID 67150590

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-[(3aR,4S,9bS)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea?
The IUPAC name of 1-[(1R,2S)-2-[(3aR,4S,9bS)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea (CID 67150522) is 1-[(1R,2S)-2-[(3aR,4S,9bS)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea.
What is the SMILES notation for 1-[(1R,2S)-2-[(3aR,4S,9bS)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea?
The canonical SMILES for 1-[(1R,2S)-2-[(3aR,4S,9bS)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea is O=C(Nc1ccccc1)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-[(3aR,4S,9bS)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea?
The InChIKey is JMAWVPBEIPDAKE-CAMSERHBSA-N. The full InChI is InChI=1S/C31H34N4O2/c36-30(24-16-8-10-18-27(24)34-31(37)32-22-13-5-2-6-14-22)35-20-19-25-28(21-11-3-1-4-12-21)33-26-17-9-7-15-23(26)29(25)35/h1-7,9,11-15,17,24-25,27-29,33H,8,10,16,18-20H2,(H2,32,34,37)/t24-,25+,27+,28+,29+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-[(3aR,4S,9bS)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea?
1-[(1R,2S)-2-[(3aR,4S,9bS)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea has a molecular weight of 494.64 g/mol, XLogP of 6.12, 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-[(3aR,4S,9bS)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-phenylurea is sourced from PubChem (CID 67150522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).