1-benzyl-1-methyl-3-(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)urea

C25H23N3O2 — CID 10363425

IUPAC1-benzyl-1-methyl-3-(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)urea
SMILESCN(Cc1ccccc1)C(=O)Nc1c(-c2ccccc2)c2ccccc2c(=O)n1C
InChIInChI=1S/C25H23N3O2/c1-27(17-18-11-5-3-6-12-18)25(30)26-23-22(19-13-7-4-8-14-19)20-15-9-10-16-21(20)24(29)28(23)2/h3-16H,17H2,1-2H3,(H,26,30)
InChIKeyLJBCIXPCSZGZAS-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.87
Rot. Bonds4

About 1-benzyl-1-methyl-3-(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)urea

1-benzyl-1-methyl-3-(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)urea (PubChem CID 10363425) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-benzyl-1-methyl-3-(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)urea.

Molecular Properties

Compound Name1-benzyl-1-methyl-3-(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)urea
PubChem CID10363425
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name1-benzyl-1-methyl-3-(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)urea
SMILESCN(Cc1ccccc1)C(=O)Nc1c(-c2ccccc2)c2ccccc2c(=O)n1C
InChIInChI=1S/C25H23N3O2/c1-27(17-18-11-5-3-6-12-18)25(30)26-23-22(19-13-7-4-8-14-19)20-15-9-10-16-21(20)24(29)28(23)2/h3-16H,17H2,1-2H3,(H,26,30)
InChIKeyLJBCIXPCSZGZAS-UHFFFAOYSA-N
XLogP4.87
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-methyl-3-(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
The IUPAC name of 1-benzyl-1-methyl-3-(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)urea (CID 10363425) is 1-benzyl-1-methyl-3-(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)urea.
What is the SMILES notation for 1-benzyl-1-methyl-3-(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
The canonical SMILES for 1-benzyl-1-methyl-3-(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)urea is CN(Cc1ccccc1)C(=O)Nc1c(-c2ccccc2)c2ccccc2c(=O)n1C.
What is the InChIKey of 1-benzyl-1-methyl-3-(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
The InChIKey is LJBCIXPCSZGZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-27(17-18-11-5-3-6-12-18)25(30)26-23-22(19-13-7-4-8-14-19)20-15-9-10-16-21(20)24(29)28(23)2/h3-16H,17H2,1-2H3,(H,26,30).
What are the key properties of 1-benzyl-1-methyl-3-(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)urea?
1-benzyl-1-methyl-3-(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)urea has a molecular weight of 397.48 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-methyl-3-(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)urea is sourced from PubChem (CID 10363425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).