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

C24H28ClN3O3 — CID 58707774

IUPAC1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc(C(=O)N3CC[C@H]4CCCC[C@H]4C3)c(Cl)c2)c1
InChIInChI=1S/C24H28ClN3O3/c1-31-20-8-4-7-18(13-20)26-24(30)27-19-9-10-21(22(25)14-19)23(29)28-12-11-16-5-2-3-6-17(16)15-28/h4,7-10,13-14,16-17H,2-3,5-6,11-12,15H2,1H3,(H2,26,27,30)/t16-,17+/m1/s1
InChIKeyYZVJRKHEMZYLOP-SJORKVTESA-N
MW441.96 g/mol
LogP5.64
Rot. Bonds4

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

1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea (PubChem CID 58707774) 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-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea
PubChem CID58707774
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc(C(=O)N3CC[C@H]4CCCC[C@H]4C3)c(Cl)c2)c1
InChIInChI=1S/C24H28ClN3O3/c1-31-20-8-4-7-18(13-20)26-24(30)27-19-9-10-21(22(25)14-19)23(29)28-12-11-16-5-2-3-6-17(16)15-28/h4,7-10,13-14,16-17H,2-3,5-6,11-12,15H2,1H3,(H2,26,27,30)/t16-,17+/m1/s1
InChIKeyYZVJRKHEMZYLOP-SJORKVTESA-N
XLogP5.64
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 ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-3-(3-methoxyphenyl)urea
CID 142925279
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
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-3-cyclohexylurea
CID 58707624
cyclopentyl N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]carbamate
CID 58707781
N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-2-methoxybenzamide
CID 58707598
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 58707801
N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide
CID 58707689
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-methoxyphenyl)methanone
CID 60630518
N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-4-hexylbenzamide
CID 58708035
1-(3-methoxyphenyl)-3-[2-(piperidine-1-carbonyl)phenyl]urea
CID 99129473
[4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 46068533
4-[1-(2-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]-N-methylpiperidine-1-carboxamide
CID 91910199

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 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) is 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-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-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)Nc2ccc(C(=O)N3CC[C@H]4CCCC[C@H]4C3)c(Cl)c2)c1.
What is the InChIKey of 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea?
The InChIKey is YZVJRKHEMZYLOP-SJORKVTESA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-31-20-8-4-7-18(13-20)26-24(30)27-19-9-10-21(22(25)14-19)23(29)28-12-11-16-5-2-3-6-17(16)15-28/h4,7-10,13-14,16-17H,2-3,5-6,11-12,15H2,1H3,(H2,26,27,30)/t16-,17+/m1/s1.
What are the key properties of 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea?
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea has a molecular weight of 441.96 g/mol, XLogP of 5.64, 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-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 58707774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).