3-hydroxy-7-methoxy-2-(2-methylphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one

C25H22N2O3 — CID 135543536

IUPAC3-hydroxy-7-methoxy-2-(2-methylphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one
SMILESCOc1ccc2c(/C=N/c3ccc(C)cc3)c(O)n(-c3ccccc3C)c(=O)c2c1
InChIInChI=1S/C25H22N2O3/c1-16-8-10-18(11-9-16)26-15-22-20-13-12-19(30-3)14-21(20)24(28)27(25(22)29)23-7-5-4-6-17(23)2/h4-15,29H,1-3H3/b26-15+
InChIKeyYNBNXGNSHSHEJQ-CVKSISIWSA-N
MW398.46 g/mol
LogP5.07
Rot. Bonds4

About 3-hydroxy-7-methoxy-2-(2-methylphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one

3-hydroxy-7-methoxy-2-(2-methylphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one (PubChem CID 135543536) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-hydroxy-7-methoxy-2-(2-methylphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-7-methoxy-2-(2-methylphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one
PubChem CID135543536
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name3-hydroxy-7-methoxy-2-(2-methylphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one
SMILESCOc1ccc2c(/C=N/c3ccc(C)cc3)c(O)n(-c3ccccc3C)c(=O)c2c1
InChIInChI=1S/C25H22N2O3/c1-16-8-10-18(11-9-16)26-15-22-20-13-12-19(30-3)14-21(20)24(28)27(25(22)29)23-7-5-4-6-17(23)2/h4-15,29H,1-3H3/b26-15+
InChIKeyYNBNXGNSHSHEJQ-CVKSISIWSA-N
XLogP5.07
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-hydroxy-7-methoxy-2-(2-methylphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one?
The IUPAC name of 3-hydroxy-7-methoxy-2-(2-methylphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one (CID 135543536) is 3-hydroxy-7-methoxy-2-(2-methylphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-7-methoxy-2-(2-methylphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-7-methoxy-2-(2-methylphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one is COc1ccc2c(/C=N/c3ccc(C)cc3)c(O)n(-c3ccccc3C)c(=O)c2c1.
What is the InChIKey of 3-hydroxy-7-methoxy-2-(2-methylphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one?
The InChIKey is YNBNXGNSHSHEJQ-CVKSISIWSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-16-8-10-18(11-9-16)26-15-22-20-13-12-19(30-3)14-21(20)24(28)27(25(22)29)23-7-5-4-6-17(23)2/h4-15,29H,1-3H3/b26-15+.
What are the key properties of 3-hydroxy-7-methoxy-2-(2-methylphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one?
3-hydroxy-7-methoxy-2-(2-methylphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one has a molecular weight of 398.46 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-7-methoxy-2-(2-methylphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one is sourced from PubChem (CID 135543536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).