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

C25H22N2O4 — CID 2341798

IUPAC3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
SMILESCOc1ccc(Cn2c(O)c(/C=N/c3ccc(OC)cc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C25H22N2O4/c1-30-19-11-7-17(8-12-19)16-27-24(28)22-6-4-3-5-21(22)23(25(27)29)15-26-18-9-13-20(31-2)14-10-18/h3-15,29H,16H2,1-2H3/b26-15+
InChIKeyYTEHXHLZFKTABS-CVKSISIWSA-N
MW414.46 g/mol
LogP4.52
Rot. Bonds6

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

3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one (PubChem CID 2341798) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
PubChem CID2341798
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
SMILESCOc1ccc(Cn2c(O)c(/C=N/c3ccc(OC)cc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C25H22N2O4/c1-30-19-11-7-17(8-12-19)16-27-24(28)22-6-4-3-5-21(22)23(25(27)29)15-26-18-9-13-20(31-2)14-10-18/h3-15,29H,16H2,1-2H3/b26-15+
InChIKeyYTEHXHLZFKTABS-CVKSISIWSA-N
XLogP4.52
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-4-[(4-methoxyphenyl)iminomethyl]-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one (CID 2341798) is 3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one is COc1ccc(Cn2c(O)c(/C=N/c3ccc(OC)cc3)c3ccccc3c2=O)cc1.
What is the InChIKey of 3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one?
The InChIKey is YTEHXHLZFKTABS-CVKSISIWSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-30-19-11-7-17(8-12-19)16-27-24(28)22-6-4-3-5-21(22)23(25(27)29)15-26-18-9-13-20(31-2)14-10-18/h3-15,29H,16H2,1-2H3/b26-15+.
What are the key properties of 3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one?
3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one has a molecular weight of 414.46 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one is sourced from PubChem (CID 2341798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).