3-(2,6-dimethyl-1-oxo-3-phenylisoquinolin-4-yl)-N-methylpropanamide

C21H22N2O2 — CID 22914857

IUPAC3-(2,6-dimethyl-1-oxo-3-phenylisoquinolin-4-yl)-N-methylpropanamide
SMILESCNC(=O)CCc1c(-c2ccccc2)n(C)c(=O)c2ccc(C)cc12
InChIInChI=1S/C21H22N2O2/c1-14-9-10-17-18(13-14)16(11-12-19(24)22-2)20(23(3)21(17)25)15-7-5-4-6-8-15/h4-10,13H,11-12H2,1-3H3,(H,22,24)
InChIKeyZSRUPZMNZRLTJH-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.19
Rot. Bonds4

About 3-(2,6-dimethyl-1-oxo-3-phenylisoquinolin-4-yl)-N-methylpropanamide

3-(2,6-dimethyl-1-oxo-3-phenylisoquinolin-4-yl)-N-methylpropanamide (PubChem CID 22914857) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-(2,6-dimethyl-1-oxo-3-phenylisoquinolin-4-yl)-N-methylpropanamide.

Molecular Properties

Compound Name3-(2,6-dimethyl-1-oxo-3-phenylisoquinolin-4-yl)-N-methylpropanamide
PubChem CID22914857
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name3-(2,6-dimethyl-1-oxo-3-phenylisoquinolin-4-yl)-N-methylpropanamide
SMILESCNC(=O)CCc1c(-c2ccccc2)n(C)c(=O)c2ccc(C)cc12
InChIInChI=1S/C21H22N2O2/c1-14-9-10-17-18(13-14)16(11-12-19(24)22-2)20(23(3)21(17)25)15-7-5-4-6-8-15/h4-10,13H,11-12H2,1-3H3,(H,22,24)
InChIKeyZSRUPZMNZRLTJH-UHFFFAOYSA-N
XLogP3.19
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2,6-dimethyl-1-oxo-3-phenylisoquinolin-4-yl)-N-methylpropanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethyl-1-oxo-3-phenylisoquinolin-4-yl)-N-methylpropanamide?
The IUPAC name of 3-(2,6-dimethyl-1-oxo-3-phenylisoquinolin-4-yl)-N-methylpropanamide (CID 22914857) is 3-(2,6-dimethyl-1-oxo-3-phenylisoquinolin-4-yl)-N-methylpropanamide.
What is the SMILES notation for 3-(2,6-dimethyl-1-oxo-3-phenylisoquinolin-4-yl)-N-methylpropanamide?
The canonical SMILES for 3-(2,6-dimethyl-1-oxo-3-phenylisoquinolin-4-yl)-N-methylpropanamide is CNC(=O)CCc1c(-c2ccccc2)n(C)c(=O)c2ccc(C)cc12.
What is the InChIKey of 3-(2,6-dimethyl-1-oxo-3-phenylisoquinolin-4-yl)-N-methylpropanamide?
The InChIKey is ZSRUPZMNZRLTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-14-9-10-17-18(13-14)16(11-12-19(24)22-2)20(23(3)21(17)25)15-7-5-4-6-8-15/h4-10,13H,11-12H2,1-3H3,(H,22,24).
What are the key properties of 3-(2,6-dimethyl-1-oxo-3-phenylisoquinolin-4-yl)-N-methylpropanamide?
3-(2,6-dimethyl-1-oxo-3-phenylisoquinolin-4-yl)-N-methylpropanamide has a molecular weight of 334.42 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethyl-1-oxo-3-phenylisoquinolin-4-yl)-N-methylpropanamide is sourced from PubChem (CID 22914857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).