4-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-2-(2-methylphenyl)isoquinolin-1-one

C25H22N2O2 — CID 2437380

IUPAC4-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-2-(2-methylphenyl)isoquinolin-1-one
SMILESCc1ccc(/N=C/c2c(O)n(-c3ccccc3C)c(=O)c3ccccc23)cc1C
InChIInChI=1S/C25H22N2O2/c1-16-12-13-19(14-18(16)3)26-15-22-20-9-5-6-10-21(20)24(28)27(25(22)29)23-11-7-4-8-17(23)2/h4-15,29H,1-3H3/b26-15+
InChIKeyIMGQQVKETRINDM-CVKSISIWSA-N
MW382.46 g/mol
LogP5.37
Rot. Bonds3

About 4-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-2-(2-methylphenyl)isoquinolin-1-one

4-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 2437380) has the molecular formula C25H22N2O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-2-(2-methylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-2-(2-methylphenyl)isoquinolin-1-one
PubChem CID2437380
Molecular FormulaC25H22N2O2
Molecular Weight382.46 g/mol
Exact Mass382.17
IUPAC Name4-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-2-(2-methylphenyl)isoquinolin-1-one
SMILESCc1ccc(/N=C/c2c(O)n(-c3ccccc3C)c(=O)c3ccccc23)cc1C
InChIInChI=1S/C25H22N2O2/c1-16-12-13-19(14-18(16)3)26-15-22-20-9-5-6-10-21(20)24(28)27(25(22)29)23-11-7-4-8-17(23)2/h4-15,29H,1-3H3/b26-15+
InChIKeyIMGQQVKETRINDM-CVKSISIWSA-N
XLogP5.37
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-2-(2-methylphenyl)isoquinolin-1-one?
The IUPAC name of 4-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-2-(2-methylphenyl)isoquinolin-1-one (CID 2437380) is 4-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-2-(2-methylphenyl)isoquinolin-1-one.
What is the SMILES notation for 4-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-2-(2-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 4-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-2-(2-methylphenyl)isoquinolin-1-one is Cc1ccc(/N=C/c2c(O)n(-c3ccccc3C)c(=O)c3ccccc23)cc1C.
What is the InChIKey of 4-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-2-(2-methylphenyl)isoquinolin-1-one?
The InChIKey is IMGQQVKETRINDM-CVKSISIWSA-N. The full InChI is InChI=1S/C25H22N2O2/c1-16-12-13-19(14-18(16)3)26-15-22-20-9-5-6-10-21(20)24(28)27(25(22)29)23-11-7-4-8-17(23)2/h4-15,29H,1-3H3/b26-15+.
What are the key properties of 4-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-2-(2-methylphenyl)isoquinolin-1-one?
4-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 382.46 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 2437380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).