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

C25H22N2O5 — CID 135874190

IUPAC4-[(2,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methoxyphenyl)isoquinolin-1-one
SMILESCOc1ccc(-n2c(O)c(/C=N/c3ccc(OC)cc3OC)c3ccccc3c2=O)cc1
InChIInChI=1S/C25H22N2O5/c1-30-17-10-8-16(9-11-17)27-24(28)20-7-5-4-6-19(20)21(25(27)29)15-26-22-13-12-18(31-2)14-23(22)32-3/h4-15,29H,1-3H3/b26-15+
InChIKeyKXJVXXLIEKHRSY-CVKSISIWSA-N
MW430.46 g/mol
LogP4.47
Rot. Bonds6

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

4-[(2,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methoxyphenyl)isoquinolin-1-one (PubChem CID 135874190) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is 4-[(2,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methoxyphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[(2,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methoxyphenyl)isoquinolin-1-one
PubChem CID135874190
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name4-[(2,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methoxyphenyl)isoquinolin-1-one
SMILESCOc1ccc(-n2c(O)c(/C=N/c3ccc(OC)cc3OC)c3ccccc3c2=O)cc1
InChIInChI=1S/C25H22N2O5/c1-30-17-10-8-16(9-11-17)27-24(28)20-7-5-4-6-19(20)21(25(27)29)15-26-22-13-12-18(31-2)14-23(22)32-3/h4-15,29H,1-3H3/b26-15+
InChIKeyKXJVXXLIEKHRSY-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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Related Compounds

4-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(2-methoxyphenyl)isoquinolin-1-one
CID 3431171
2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 2426781
2-(2,5-dimethoxyphenyl)-3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]isoquinolin-1-one
CID 4897674
3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one
CID 1212496
2-(2,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-yliminomethyl)isoquinolin-1-one
CID 2035561
N-[(E)-[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide
CID 135411409
5-[(2,5-dimethoxyphenyl)iminomethyl]-6-hydroxy-1,3-bis(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 4679901
2-(3,4-dimethoxyphenyl)-3-hydroxy-4-[(E)-2H-tetrazol-5-yliminomethyl]isoquinolin-1-one
CID 135911674
3-[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 3582636
2-(3,4-dimethoxyphenyl)-4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-3-hydroxyisoquinolin-1-one
CID 4832576
N-[[3-hydroxy-2-(4-methoxyphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]adamantane-1-carboxamide
CID 5237891
2-(2,5-dimethoxyphenyl)-3-hydroxy-4-[2-(4-methoxyphenyl)ethyliminomethyl]isoquinolin-1-one
CID 4890961

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methoxyphenyl)isoquinolin-1-one?
The IUPAC name of 4-[(2,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methoxyphenyl)isoquinolin-1-one (CID 135874190) is 4-[(2,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methoxyphenyl)isoquinolin-1-one.
What is the SMILES notation for 4-[(2,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methoxyphenyl)isoquinolin-1-one?
The canonical SMILES for 4-[(2,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methoxyphenyl)isoquinolin-1-one is COc1ccc(-n2c(O)c(/C=N/c3ccc(OC)cc3OC)c3ccccc3c2=O)cc1.
What is the InChIKey of 4-[(2,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methoxyphenyl)isoquinolin-1-one?
The InChIKey is KXJVXXLIEKHRSY-CVKSISIWSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-30-17-10-8-16(9-11-17)27-24(28)20-7-5-4-6-19(20)21(25(27)29)15-26-22-13-12-18(31-2)14-23(22)32-3/h4-15,29H,1-3H3/b26-15+.
What are the key properties of 4-[(2,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methoxyphenyl)isoquinolin-1-one?
4-[(2,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-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-[(2,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methoxyphenyl)isoquinolin-1-one is sourced from PubChem (CID 135874190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).