2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-[(3-hydroxyphenyl)iminomethyl]isoquinolin-1-one

C23H16N2O5 — CID 2034748

IUPAC2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-[(3-hydroxyphenyl)iminomethyl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2cccc(O)c2)c(O)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C23H16N2O5/c26-16-5-3-4-14(10-16)24-12-19-17-6-1-2-7-18(17)22(27)25(23(19)28)15-8-9-20-21(11-15)30-13-29-20/h1-12,26,28H,13H2/b24-12+
InChIKeyAXNNSHALDXYVMQ-WYMPLXKRSA-N
MW400.39 g/mol
LogP3.88
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-[(3-hydroxyphenyl)iminomethyl]isoquinolin-1-one

2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-[(3-hydroxyphenyl)iminomethyl]isoquinolin-1-one (PubChem CID 2034748) has the molecular formula C23H16N2O5 and a molecular weight of 400.39 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-[(3-hydroxyphenyl)iminomethyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-[(3-hydroxyphenyl)iminomethyl]isoquinolin-1-one
PubChem CID2034748
Molecular FormulaC23H16N2O5
Molecular Weight400.39 g/mol
Exact Mass400.11
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-[(3-hydroxyphenyl)iminomethyl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2cccc(O)c2)c(O)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C23H16N2O5/c26-16-5-3-4-14(10-16)24-12-19-17-6-1-2-7-18(17)22(27)25(23(19)28)15-8-9-20-21(11-15)30-13-29-20/h1-12,26,28H,13H2/b24-12+
InChIKeyAXNNSHALDXYVMQ-WYMPLXKRSA-N
XLogP3.88
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-[(3-hydroxyphenyl)iminomethyl]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 2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-[(3-hydroxyphenyl)iminomethyl]isoquinolin-1-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-[(3-hydroxyphenyl)iminomethyl]isoquinolin-1-one (CID 2034748) is 2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-[(3-hydroxyphenyl)iminomethyl]isoquinolin-1-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-[(3-hydroxyphenyl)iminomethyl]isoquinolin-1-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-[(3-hydroxyphenyl)iminomethyl]isoquinolin-1-one is O=c1c2ccccc2c(/C=N/c2cccc(O)c2)c(O)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-[(3-hydroxyphenyl)iminomethyl]isoquinolin-1-one?
The InChIKey is AXNNSHALDXYVMQ-WYMPLXKRSA-N. The full InChI is InChI=1S/C23H16N2O5/c26-16-5-3-4-14(10-16)24-12-19-17-6-1-2-7-18(17)22(27)25(23(19)28)15-8-9-20-21(11-15)30-13-29-20/h1-12,26,28H,13H2/b24-12+.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-[(3-hydroxyphenyl)iminomethyl]isoquinolin-1-one?
2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-[(3-hydroxyphenyl)iminomethyl]isoquinolin-1-one has a molecular weight of 400.39 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-[(3-hydroxyphenyl)iminomethyl]isoquinolin-1-one is sourced from PubChem (CID 2034748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).