4-[(4-ethoxy-3-methoxyphenyl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one

C24H21N3O4 — CID 135839524

IUPAC4-[(4-ethoxy-3-methoxyphenyl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
SMILESCCOc1ccc(/N=C/c2c(O)n(-c3ccccn3)c(=O)c3ccccc23)cc1OC
InChIInChI=1S/C24H21N3O4/c1-3-31-20-12-11-16(14-21(20)30-2)26-15-19-17-8-4-5-9-18(17)23(28)27(24(19)29)22-10-6-7-13-25-22/h4-15,29H,3H2,1-2H3/b26-15+
InChIKeyYEOMJGAVYCWMDS-CVKSISIWSA-N
MW415.45 g/mol
LogP4.25
Rot. Bonds6

About 4-[(4-ethoxy-3-methoxyphenyl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one

4-[(4-ethoxy-3-methoxyphenyl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one (PubChem CID 135839524) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 4-[(4-ethoxy-3-methoxyphenyl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name4-[(4-ethoxy-3-methoxyphenyl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
PubChem CID135839524
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name4-[(4-ethoxy-3-methoxyphenyl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
SMILESCCOc1ccc(/N=C/c2c(O)n(-c3ccccn3)c(=O)c3ccccc23)cc1OC
InChIInChI=1S/C24H21N3O4/c1-3-31-20-12-11-16(14-21(20)30-2)26-15-19-17-8-4-5-9-18(17)23(28)27(24(19)29)22-10-6-7-13-25-22/h4-15,29H,3H2,1-2H3/b26-15+
InChIKeyYEOMJGAVYCWMDS-CVKSISIWSA-N
XLogP4.25
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.25
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

3-hydroxy-2-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one
CID 135709242
3-hydroxy-2-pyridin-2-yl-4-[(4-pyrrolidin-1-ylphenyl)iminomethyl]isoquinolin-1-one
CID 135709408
4-[(3,5-dichloro-4-pyridinyl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
CID 135674685
3-hydroxy-4-[(5-methyl-2-pyridinyl)iminomethyl]-2-pyridin-2-ylisoquinolin-1-one
CID 135709190
2-(2,5-dimethoxyphenyl)-3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]isoquinolin-1-one
CID 4897674
4-[(E)-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
CID 135709306
2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(1H-indazol-5-yliminomethyl)isoquinolin-1-one
CID 4885261
2-(3,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-ylmethyliminomethyl)isoquinolin-1-one
CID 135758799
2-(2,4-dimethoxyphenyl)-3-hydroxy-4-(pyridin-2-yliminomethyl)isoquinolin-1-one
CID 2035561
2-(3,4-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 2426781
4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methylphenyl)isoquinolin-1-one
CID 3257363
4-[2-[di(propan-2-yl)amino]ethyliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
CID 135915612

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-3-methoxyphenyl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one?
The IUPAC name of 4-[(4-ethoxy-3-methoxyphenyl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one (CID 135839524) is 4-[(4-ethoxy-3-methoxyphenyl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one.
What is the SMILES notation for 4-[(4-ethoxy-3-methoxyphenyl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one?
The canonical SMILES for 4-[(4-ethoxy-3-methoxyphenyl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one is CCOc1ccc(/N=C/c2c(O)n(-c3ccccn3)c(=O)c3ccccc23)cc1OC.
What is the InChIKey of 4-[(4-ethoxy-3-methoxyphenyl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one?
The InChIKey is YEOMJGAVYCWMDS-CVKSISIWSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-3-31-20-12-11-16(14-21(20)30-2)26-15-19-17-8-4-5-9-18(17)23(28)27(24(19)29)22-10-6-7-13-25-22/h4-15,29H,3H2,1-2H3/b26-15+.
What are the key properties of 4-[(4-ethoxy-3-methoxyphenyl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one?
4-[(4-ethoxy-3-methoxyphenyl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one has a molecular weight of 415.45 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-3-methoxyphenyl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one is sourced from PubChem (CID 135839524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).