6-methyl-2-[(4-methylphenyl)methyl]-3-phenylisoquinolin-1-one

C24H21NO — CID 10449864

IUPAC6-methyl-2-[(4-methylphenyl)methyl]-3-phenylisoquinolin-1-one
SMILESCc1ccc(Cn2c(-c3ccccc3)cc3cc(C)ccc3c2=O)cc1
InChIInChI=1S/C24H21NO/c1-17-8-11-19(12-9-17)16-25-23(20-6-4-3-5-7-20)15-21-14-18(2)10-13-22(21)24(25)26/h3-15H,16H2,1-2H3
InChIKeyKZDMFTBLVHXFDY-UHFFFAOYSA-N
MW339.44 g/mol
LogP5.33
Rot. Bonds3

About 6-methyl-2-[(4-methylphenyl)methyl]-3-phenylisoquinolin-1-one

6-methyl-2-[(4-methylphenyl)methyl]-3-phenylisoquinolin-1-one (PubChem CID 10449864) has the molecular formula C24H21NO and a molecular weight of 339.44 g/mol. Its IUPAC name is 6-methyl-2-[(4-methylphenyl)methyl]-3-phenylisoquinolin-1-one.

Molecular Properties

Compound Name6-methyl-2-[(4-methylphenyl)methyl]-3-phenylisoquinolin-1-one
PubChem CID10449864
Molecular FormulaC24H21NO
Molecular Weight339.44 g/mol
Exact Mass339.16
IUPAC Name6-methyl-2-[(4-methylphenyl)methyl]-3-phenylisoquinolin-1-one
SMILESCc1ccc(Cn2c(-c3ccccc3)cc3cc(C)ccc3c2=O)cc1
InChIInChI=1S/C24H21NO/c1-17-8-11-19(12-9-17)16-25-23(20-6-4-3-5-7-20)15-21-14-18(2)10-13-22(21)24(25)26/h3-15H,16H2,1-2H3
InChIKeyKZDMFTBLVHXFDY-UHFFFAOYSA-N
XLogP5.33
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.44
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(4-methylphenyl)methyl]-3-phenylisoquinolin-1-one?
The IUPAC name of 6-methyl-2-[(4-methylphenyl)methyl]-3-phenylisoquinolin-1-one (CID 10449864) is 6-methyl-2-[(4-methylphenyl)methyl]-3-phenylisoquinolin-1-one.
What is the SMILES notation for 6-methyl-2-[(4-methylphenyl)methyl]-3-phenylisoquinolin-1-one?
The canonical SMILES for 6-methyl-2-[(4-methylphenyl)methyl]-3-phenylisoquinolin-1-one is Cc1ccc(Cn2c(-c3ccccc3)cc3cc(C)ccc3c2=O)cc1.
What is the InChIKey of 6-methyl-2-[(4-methylphenyl)methyl]-3-phenylisoquinolin-1-one?
The InChIKey is KZDMFTBLVHXFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO/c1-17-8-11-19(12-9-17)16-25-23(20-6-4-3-5-7-20)15-21-14-18(2)10-13-22(21)24(25)26/h3-15H,16H2,1-2H3.
What are the key properties of 6-methyl-2-[(4-methylphenyl)methyl]-3-phenylisoquinolin-1-one?
6-methyl-2-[(4-methylphenyl)methyl]-3-phenylisoquinolin-1-one has a molecular weight of 339.44 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(4-methylphenyl)methyl]-3-phenylisoquinolin-1-one is sourced from PubChem (CID 10449864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).