2-(2,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-yliminomethyl)isoquinolin-1-one

C23H19N3O4 — CID 2035561

IUPAC2-(2,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-yliminomethyl)isoquinolin-1-one
SMILESCOc1ccc(-n2c(O)c(C=Nc3ccccn3)c3ccccc3c2=O)c(OC)c1
InChIInChI=1S/C23H19N3O4/c1-29-15-10-11-19(20(13-15)30-2)26-22(27)17-8-4-3-7-16(17)18(23(26)28)14-25-21-9-5-6-12-24-21/h3-14,28H,1-2H3
InChIKeyDLLYOSUBNQBMJD-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.86
Rot. Bonds5

About 2-(2,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-yliminomethyl)isoquinolin-1-one

2-(2,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-yliminomethyl)isoquinolin-1-one (PubChem CID 2035561) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 2-(2,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-yliminomethyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-(2,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-yliminomethyl)isoquinolin-1-one
PubChem CID2035561
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name2-(2,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-yliminomethyl)isoquinolin-1-one
SMILESCOc1ccc(-n2c(O)c(C=Nc3ccccn3)c3ccccc3c2=O)c(OC)c1
InChIInChI=1S/C23H19N3O4/c1-29-15-10-11-19(20(13-15)30-2)26-22(27)17-8-4-3-7-16(17)18(23(26)28)14-25-21-9-5-6-12-24-21/h3-14,28H,1-2H3
InChIKeyDLLYOSUBNQBMJD-UHFFFAOYSA-N
XLogP3.86
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.86
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-(2,5-dimethoxyphenyl)-3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]isoquinolin-1-one
CID 4897674
4-[(2,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methoxyphenyl)isoquinolin-1-one
CID 135874190
3-hydroxy-4-[(E)-pyridin-2-yliminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 135474179
4-[(4-ethoxy-3-methoxyphenyl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
CID 135839524
2-(2,5-dimethoxyphenyl)-3-hydroxy-4-[2-(4-methoxyphenyl)ethyliminomethyl]isoquinolin-1-one
CID 4890961
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-7-methoxy-2-(2-methoxyphenyl)isoquinolin-1-one
CID 1364847
3-hydroxy-4-[(5-methyl-2-pyridinyl)iminomethyl]-2-pyridin-2-ylisoquinolin-1-one
CID 135709190
2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 2426781
2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-ylmethyliminomethyl)isoquinolin-1-one
CID 135758799
3-hydroxy-7-methoxy-2-(2-methylphenyl)-4-[(4-methylphenyl)iminomethyl]isoquinolin-1-one
CID 135543536
3-hydroxy-7-methoxy-2-methyl-4-(phenyliminomethyl)isoquinolin-1-one
CID 833112

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-yliminomethyl)isoquinolin-1-one?
The IUPAC name of 2-(2,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-yliminomethyl)isoquinolin-1-one (CID 2035561) is 2-(2,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-yliminomethyl)isoquinolin-1-one.
What is the SMILES notation for 2-(2,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-yliminomethyl)isoquinolin-1-one?
The canonical SMILES for 2-(2,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-yliminomethyl)isoquinolin-1-one is COc1ccc(-n2c(O)c(C=Nc3ccccn3)c3ccccc3c2=O)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-yliminomethyl)isoquinolin-1-one?
The InChIKey is DLLYOSUBNQBMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-29-15-10-11-19(20(13-15)30-2)26-22(27)17-8-4-3-7-16(17)18(23(26)28)14-25-21-9-5-6-12-24-21/h3-14,28H,1-2H3.
What are the key properties of 2-(2,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-yliminomethyl)isoquinolin-1-one?
2-(2,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-yliminomethyl)isoquinolin-1-one has a molecular weight of 401.42 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-yliminomethyl)isoquinolin-1-one is sourced from PubChem (CID 2035561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).