4-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile

C24H18N2O — CID 171782168

IUPAC4-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(=O)n(CCc4ccccc4)ccc3c2)cc1
InChIInChI=1S/C24H18N2O/c25-17-19-6-8-20(9-7-19)21-10-11-23-22(16-21)13-15-26(24(23)27)14-12-18-4-2-1-3-5-18/h1-11,13,15-16H,12,14H2
InChIKeyCIUQGLKAVGMTNU-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.78
Rot. Bonds4

About 4-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile

4-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile (PubChem CID 171782168) has the molecular formula C24H18N2O and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile
PubChem CID171782168
Molecular FormulaC24H18N2O
Molecular Weight350.42 g/mol
Exact Mass350.14
IUPAC Name4-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(=O)n(CCc4ccccc4)ccc3c2)cc1
InChIInChI=1S/C24H18N2O/c25-17-19-6-8-20(9-7-19)21-10-11-23-22(16-21)13-15-26(24(23)27)14-12-18-4-2-1-3-5-18/h1-11,13,15-16H,12,14H2
InChIKeyCIUQGLKAVGMTNU-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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile?
The IUPAC name of 4-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile (CID 171782168) is 4-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 4-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 4-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile is N#Cc1ccc(-c2ccc3c(=O)n(CCc4ccccc4)ccc3c2)cc1.
What is the InChIKey of 4-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile?
The InChIKey is CIUQGLKAVGMTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O/c25-17-19-6-8-20(9-7-19)21-10-11-23-22(16-21)13-15-26(24(23)27)14-12-18-4-2-1-3-5-18/h1-11,13,15-16H,12,14H2.
What are the key properties of 4-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile?
4-[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 4-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 171782168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).