4-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(2-methoxyphenyl)isoquinolin-1-one

C25H22N2O5 — CID 3431171

IUPAC4-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(2-methoxyphenyl)isoquinolin-1-one
SMILESCOc1ccc(OC)c(/N=C/c2c(O)n(-c3ccccc3OC)c(=O)c3ccccc23)c1
InChIInChI=1S/C25H22N2O5/c1-30-16-12-13-22(31-2)20(14-16)26-15-19-17-8-4-5-9-18(17)24(28)27(25(19)29)21-10-6-7-11-23(21)32-3/h4-15,29H,1-3H3/b26-15+
InChIKeyORKOWRUNCOEGHD-CVKSISIWSA-N
MW430.46 g/mol
LogP4.47
Rot. Bonds6

About 4-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(2-methoxyphenyl)isoquinolin-1-one

4-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(2-methoxyphenyl)isoquinolin-1-one (PubChem CID 3431171) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is 4-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(2-methoxyphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(2-methoxyphenyl)isoquinolin-1-one
PubChem CID3431171
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name4-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(2-methoxyphenyl)isoquinolin-1-one
SMILESCOc1ccc(OC)c(/N=C/c2c(O)n(-c3ccccc3OC)c(=O)c3ccccc23)c1
InChIInChI=1S/C25H22N2O5/c1-30-16-12-13-22(31-2)20(14-16)26-15-19-17-8-4-5-9-18(17)24(28)27(25(19)29)21-10-6-7-11-23(21)32-3/h4-15,29H,1-3H3/b26-15+
InChIKeyORKOWRUNCOEGHD-CVKSISIWSA-N
XLogP4.47
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(2-methoxyphenyl)isoquinolin-1-one?
The IUPAC name of 4-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(2-methoxyphenyl)isoquinolin-1-one (CID 3431171) is 4-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(2-methoxyphenyl)isoquinolin-1-one.
What is the SMILES notation for 4-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(2-methoxyphenyl)isoquinolin-1-one?
The canonical SMILES for 4-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(2-methoxyphenyl)isoquinolin-1-one is COc1ccc(OC)c(/N=C/c2c(O)n(-c3ccccc3OC)c(=O)c3ccccc23)c1.
What is the InChIKey of 4-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(2-methoxyphenyl)isoquinolin-1-one?
The InChIKey is ORKOWRUNCOEGHD-CVKSISIWSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-30-16-12-13-22(31-2)20(14-16)26-15-19-17-8-4-5-9-18(17)24(28)27(25(19)29)21-10-6-7-11-23(21)32-3/h4-15,29H,1-3H3/b26-15+.
What are the key properties of 4-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(2-methoxyphenyl)isoquinolin-1-one?
4-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(2-methoxyphenyl)isoquinolin-1-one has a molecular weight of 430.46 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(2-methoxyphenyl)isoquinolin-1-one is sourced from PubChem (CID 3431171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).