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

C25H22N2O4 — CID 1212496

IUPAC3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one
SMILESCOc1ccc(-n2c(O)c(/C=N/c3ccc(C)cc3)c3ccc(OC)cc3c2=O)cc1
InChIInChI=1S/C25H22N2O4/c1-16-4-6-17(7-5-16)26-15-23-21-13-12-20(31-3)14-22(21)24(28)27(25(23)29)18-8-10-19(30-2)11-9-18/h4-15,29H,1-3H3/b26-15+
InChIKeyFSPWPBIZLKWDGD-CVKSISIWSA-N
MW414.46 g/mol
LogP4.77
Rot. Bonds5

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

3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one (PubChem CID 1212496) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one
PubChem CID1212496
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one
SMILESCOc1ccc(-n2c(O)c(/C=N/c3ccc(C)cc3)c3ccc(OC)cc3c2=O)cc1
InChIInChI=1S/C25H22N2O4/c1-16-4-6-17(7-5-16)26-15-23-21-13-12-20(31-3)14-22(21)24(28)27(25(23)29)18-8-10-19(30-2)11-9-18/h4-15,29H,1-3H3/b26-15+
InChIKeyFSPWPBIZLKWDGD-CVKSISIWSA-N
XLogP4.77
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-7-methoxy-2-(2-methylphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one
CID 135543536
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2-(4-methylphenyl)isoquinolin-1-one
CID 1366015
4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one
CID 3257363
3-hydroxy-4-[(4-methylphenyl)iminomethyl]-2-phenylisoquinolin-1-one
CID 3561966
6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1379814
3-hydroxy-7-methoxy-2-methyl-4-(phenyliminomethyl)isoquinolin-1-one
CID 833112
4-[(2,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methoxyphenyl)isoquinolin-1-one
CID 135874190
2-(2,5-dimethoxyphenyl)-3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]isoquinolin-1-one
CID 4897674
2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 2426781
1-(4-chlorophenyl)-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844562
3-[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 3582636
6-hydroxy-1-(4-methoxyphenyl)-5-[(3-methyl-4-nitrophenyl)iminomethyl]pyrimidine-2,4-dione
CID 137070827

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one?
The IUPAC name of 3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one (CID 1212496) is 3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one is COc1ccc(-n2c(O)c(/C=N/c3ccc(C)cc3)c3ccc(OC)cc3c2=O)cc1.
What is the InChIKey of 3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one?
The InChIKey is FSPWPBIZLKWDGD-CVKSISIWSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-16-4-6-17(7-5-16)26-15-23-21-13-12-20(31-3)14-22(21)24(28)27(25(23)29)18-8-10-19(30-2)11-9-18/h4-15,29H,1-3H3/b26-15+.
What are the key properties of 3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one?
3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one has a molecular weight of 414.46 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one is sourced from PubChem (CID 1212496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).