1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea

C24H28ClN3O3 — CID 58707772

IUPAC1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc(C(=O)N3CCC[C@H]4CCCC[C@H]43)c(Cl)c2)c1
InChIInChI=1S/C24H28ClN3O3/c1-31-19-9-4-8-17(14-19)26-24(30)27-18-11-12-20(21(25)15-18)23(29)28-13-5-7-16-6-2-3-10-22(16)28/h4,8-9,11-12,14-16,22H,2-3,5-7,10,13H2,1H3,(H2,26,27,30)/t16-,22-/m1/s1
InChIKeyIFXNHKUSVTWRFQ-OPAMFIHVSA-N
MW441.96 g/mol
LogP5.79
Rot. Bonds4

About 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea

1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea (PubChem CID 58707772) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea
PubChem CID58707772
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc(C(=O)N3CCC[C@H]4CCCC[C@H]43)c(Cl)c2)c1
InChIInChI=1S/C24H28ClN3O3/c1-31-19-9-4-8-17(14-19)26-24(30)27-18-11-12-20(21(25)15-18)23(29)28-13-5-7-16-6-2-3-10-22(16)28/h4,8-9,11-12,14-16,22H,2-3,5-7,10,13H2,1H3,(H2,26,27,30)/t16-,22-/m1/s1
InChIKeyIFXNHKUSVTWRFQ-OPAMFIHVSA-N
XLogP5.79
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea with MolForge

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Related Compounds

1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea
CID 58707774
1-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-3-(3-methoxyphenyl)urea
CID 142925279
N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide
CID 58708237
(4-methoxyphenyl) N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]carbamate
CID 58707724
N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-methoxybenzamide
CID 142924943
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)urea
CID 97455774
1-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-3-butylurea
CID 142924949
N-[4-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-fluorobenzamide
CID 142925292
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-3-pentylurea
CID 58707707
1-(5-chloro-2-methoxybenzoyl)-N-(3-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55623881
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-hydroxy-3-methoxyphenyl)methanone
CID 42940489
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone
CID 58724566

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea (CID 58707772) is 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)Nc2ccc(C(=O)N3CCC[C@H]4CCCC[C@H]43)c(Cl)c2)c1.
What is the InChIKey of 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea?
The InChIKey is IFXNHKUSVTWRFQ-OPAMFIHVSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-31-19-9-4-8-17(14-19)26-24(30)27-18-11-12-20(21(25)15-18)23(29)28-13-5-7-16-6-2-3-10-22(16)28/h4,8-9,11-12,14-16,22H,2-3,5-7,10,13H2,1H3,(H2,26,27,30)/t16-,22-/m1/s1.
What are the key properties of 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea?
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea has a molecular weight of 441.96 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 58707772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).