1-(5-chloro-2-methoxyphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea

C21H22ClN3O3 — CID 20924387

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12
InChIInChI=1S/C21H22ClN3O3/c1-13(2)11-25-12-18(15-6-4-5-7-16(15)20(25)26)24-21(27)23-17-10-14(22)8-9-19(17)28-3/h4-10,12-13H,11H2,1-3H3,(H2,23,24,27)
InChIKeyKQTRGRKCZDYEMP-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.96
Rot. Bonds5

About 1-(5-chloro-2-methoxyphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea

1-(5-chloro-2-methoxyphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea (PubChem CID 20924387) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
PubChem CID20924387
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12
InChIInChI=1S/C21H22ClN3O3/c1-13(2)11-25-12-18(15-6-4-5-7-16(15)20(25)26)24-21(27)23-17-10-14(22)8-9-19(17)28-3/h4-10,12-13H,11H2,1-3H3,(H2,23,24,27)
InChIKeyKQTRGRKCZDYEMP-UHFFFAOYSA-N
XLogP4.96
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(5-chloro-2-methoxyphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea 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-(5-chloro-2-pyridinyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924479
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995034
(2S)-2-amino-N-(5-chloro-2-methoxyphenyl)propanamide;hydrochloride
CID 119262144
1-(5-chloro-2-methoxyphenyl)-3-(1-phenylethyl)urea
CID 23931434
N-(5-chloro-2-methoxyphenyl)-2-[(1S)-1-phenylethyl]sulfanylacetamide
CID 7509869
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide
CID 7224530
N-(5-chloro-2-methoxyphenyl)-2-(2-ethyl-1-oxoisoquinolin-5-yl)oxyacetamide
CID 7293166
1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 92706705
methyl 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]acetate
CID 108875604
1-(5-chloro-2-methoxyphenyl)-3-(2-ethyl-5-methylpyrazol-3-yl)urea
CID 39853453
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]propanamide
CID 7590323
3-(5-chloro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 83550581

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea (CID 20924387) is 1-(5-chloro-2-methoxyphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea is COc1ccc(Cl)cc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
The InChIKey is KQTRGRKCZDYEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-13(2)11-25-12-18(15-6-4-5-7-16(15)20(25)26)24-21(27)23-17-10-14(22)8-9-19(17)28-3/h4-10,12-13H,11H2,1-3H3,(H2,23,24,27).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
1-(5-chloro-2-methoxyphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea has a molecular weight of 399.88 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea is sourced from PubChem (CID 20924387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).