3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylphenyl)iminomethyl]isoquinolin-1-one

C25H22N2O3 — CID 5240880

IUPAC3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylphenyl)iminomethyl]isoquinolin-1-one
SMILESCOc1ccc(Cn2c(O)c(/C=N/c3ccccc3C)c3ccccc3c2=O)cc1
InChIInChI=1S/C25H22N2O3/c1-17-7-3-6-10-23(17)26-15-22-20-8-4-5-9-21(20)24(28)27(25(22)29)16-18-11-13-19(30-2)14-12-18/h3-15,29H,16H2,1-2H3/b26-15+
InChIKeyIFBLFVOWGWNOTD-CVKSISIWSA-N
MW398.46 g/mol
LogP4.82
Rot. Bonds5

About 3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylphenyl)iminomethyl]isoquinolin-1-one

3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylphenyl)iminomethyl]isoquinolin-1-one (PubChem CID 5240880) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylphenyl)iminomethyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylphenyl)iminomethyl]isoquinolin-1-one
PubChem CID5240880
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylphenyl)iminomethyl]isoquinolin-1-one
SMILESCOc1ccc(Cn2c(O)c(/C=N/c3ccccc3C)c3ccccc3c2=O)cc1
InChIInChI=1S/C25H22N2O3/c1-17-7-3-6-10-23(17)26-15-22-20-8-4-5-9-21(20)24(28)27(25(22)29)16-18-11-13-19(30-2)14-12-18/h3-15,29H,16H2,1-2H3/b26-15+
InChIKeyIFBLFVOWGWNOTD-CVKSISIWSA-N
XLogP4.82
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.82
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-2-[(4-methoxyphenyl)methyl]-4-[(2-methylphenyl)iminomethyl]isoquinolin-1-one?
The IUPAC name of 3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylphenyl)iminomethyl]isoquinolin-1-one (CID 5240880) is 3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylphenyl)iminomethyl]isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylphenyl)iminomethyl]isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylphenyl)iminomethyl]isoquinolin-1-one is COc1ccc(Cn2c(O)c(/C=N/c3ccccc3C)c3ccccc3c2=O)cc1.
What is the InChIKey of 3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylphenyl)iminomethyl]isoquinolin-1-one?
The InChIKey is IFBLFVOWGWNOTD-CVKSISIWSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-17-7-3-6-10-23(17)26-15-22-20-8-4-5-9-21(20)24(28)27(25(22)29)16-18-11-13-19(30-2)14-12-18/h3-15,29H,16H2,1-2H3/b26-15+.
What are the key properties of 3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylphenyl)iminomethyl]isoquinolin-1-one?
3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylphenyl)iminomethyl]isoquinolin-1-one has a molecular weight of 398.46 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylphenyl)iminomethyl]isoquinolin-1-one is sourced from PubChem (CID 5240880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).