3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one

C18H16N2O4 — CID 135875598

IUPAC3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one
SMILESCOc1ccc(C/N=C/c2c(O)[nH]c(=O)c3ccccc23)cc1O
InChIInChI=1S/C18H16N2O4/c1-24-16-7-6-11(8-15(16)21)9-19-10-14-12-4-2-3-5-13(12)17(22)20-18(14)23/h2-8,10,21H,9H2,1H3,(H2,20,22,23)/b19-10+
InChIKeyAJGWZNNOCKCXMO-VXLYETTFSA-N
MW324.34 g/mol
LogP2.57
Rot. Bonds4

About 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one

3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one (PubChem CID 135875598) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one
PubChem CID135875598
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one
SMILESCOc1ccc(C/N=C/c2c(O)[nH]c(=O)c3ccccc23)cc1O
InChIInChI=1S/C18H16N2O4/c1-24-16-7-6-11(8-15(16)21)9-19-10-14-12-4-2-3-5-13(12)17(22)20-18(14)23/h2-8,10,21H,9H2,1H3,(H2,20,22,23)/b19-10+
InChIKeyAJGWZNNOCKCXMO-VXLYETTFSA-N
XLogP2.57
TPSA94.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one (CID 135875598) is 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one is COc1ccc(C/N=C/c2c(O)[nH]c(=O)c3ccccc23)cc1O.
What is the InChIKey of 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one?
The InChIKey is AJGWZNNOCKCXMO-VXLYETTFSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-24-16-7-6-11(8-15(16)21)9-19-10-14-12-4-2-3-5-13(12)17(22)20-18(14)23/h2-8,10,21H,9H2,1H3,(H2,20,22,23)/b19-10+.
What are the key properties of 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one?
3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one has a molecular weight of 324.34 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(3-hydroxy-4-methoxyphenyl)methyliminomethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 135875598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).