2-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile

C24H18N2O — CID 171782159

IUPAC2-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc2c(=O)n(CCc3ccccc3)ccc2c1
InChIInChI=1S/C24H18N2O/c25-17-21-8-4-5-9-22(21)19-10-11-23-20(16-19)13-15-26(24(23)27)14-12-18-6-2-1-3-7-18/h1-11,13,15-16H,12,14H2
InChIKeyIALSRJBOQMXARF-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.78
Rot. Bonds4

About 2-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile

2-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile (PubChem CID 171782159) has the molecular formula C24H18N2O and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile
PubChem CID171782159
Molecular FormulaC24H18N2O
Molecular Weight350.42 g/mol
Exact Mass350.14
IUPAC Name2-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc2c(=O)n(CCc3ccccc3)ccc2c1
InChIInChI=1S/C24H18N2O/c25-17-21-8-4-5-9-22(21)19-10-11-23-20(16-19)13-15-26(24(23)27)14-12-18-6-2-1-3-7-18/h1-11,13,15-16H,12,14H2
InChIKeyIALSRJBOQMXARF-UHFFFAOYSA-N
XLogP4.78
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile 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 2-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile?
The IUPAC name of 2-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile (CID 171782159) is 2-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 2-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 2-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile is N#Cc1ccccc1-c1ccc2c(=O)n(CCc3ccccc3)ccc2c1.
What is the InChIKey of 2-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile?
The InChIKey is IALSRJBOQMXARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O/c25-17-21-8-4-5-9-22(21)19-10-11-23-20(16-19)13-15-26(24(23)27)14-12-18-6-2-1-3-7-18/h1-11,13,15-16H,12,14H2.
What are the key properties of 2-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile?
2-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile has a molecular weight of 350.42 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 171782159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).