2-(6,7-dimethoxyisoquinolin-1-yl)-5-methoxybenzoic acid

C19H17NO5 — CID 71415688

IUPAC2-(6,7-dimethoxyisoquinolin-1-yl)-5-methoxybenzoic acid
SMILESCOc1ccc(-c2nccc3cc(OC)c(OC)cc23)c(C(=O)O)c1
InChIInChI=1S/C19H17NO5/c1-23-12-4-5-13(15(9-12)19(21)22)18-14-10-17(25-3)16(24-2)8-11(14)6-7-20-18/h4-10H,1-3H3,(H,21,22)
InChIKeyIVFUIBMLKMCJOL-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.63
Rot. Bonds5

About 2-(6,7-dimethoxyisoquinolin-1-yl)-5-methoxybenzoic acid

2-(6,7-dimethoxyisoquinolin-1-yl)-5-methoxybenzoic acid (PubChem CID 71415688) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-(6,7-dimethoxyisoquinolin-1-yl)-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-(6,7-dimethoxyisoquinolin-1-yl)-5-methoxybenzoic acid
PubChem CID71415688
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name2-(6,7-dimethoxyisoquinolin-1-yl)-5-methoxybenzoic acid
SMILESCOc1ccc(-c2nccc3cc(OC)c(OC)cc23)c(C(=O)O)c1
InChIInChI=1S/C19H17NO5/c1-23-12-4-5-13(15(9-12)19(21)22)18-14-10-17(25-3)16(24-2)8-11(14)6-7-20-18/h4-10H,1-3H3,(H,21,22)
InChIKeyIVFUIBMLKMCJOL-UHFFFAOYSA-N
XLogP3.63
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(6,7-dimethoxyisoquinolin-1-yl)-5-methoxybenzoic acid 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-(6,7-dimethoxyisoquinolin-1-yl)-5-methoxybenzoic acid?
The IUPAC name of 2-(6,7-dimethoxyisoquinolin-1-yl)-5-methoxybenzoic acid (CID 71415688) is 2-(6,7-dimethoxyisoquinolin-1-yl)-5-methoxybenzoic acid.
What is the SMILES notation for 2-(6,7-dimethoxyisoquinolin-1-yl)-5-methoxybenzoic acid?
The canonical SMILES for 2-(6,7-dimethoxyisoquinolin-1-yl)-5-methoxybenzoic acid is COc1ccc(-c2nccc3cc(OC)c(OC)cc23)c(C(=O)O)c1.
What is the InChIKey of 2-(6,7-dimethoxyisoquinolin-1-yl)-5-methoxybenzoic acid?
The InChIKey is IVFUIBMLKMCJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-23-12-4-5-13(15(9-12)19(21)22)18-14-10-17(25-3)16(24-2)8-11(14)6-7-20-18/h4-10H,1-3H3,(H,21,22).
What are the key properties of 2-(6,7-dimethoxyisoquinolin-1-yl)-5-methoxybenzoic acid?
2-(6,7-dimethoxyisoquinolin-1-yl)-5-methoxybenzoic acid has a molecular weight of 339.35 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxyisoquinolin-1-yl)-5-methoxybenzoic acid is sourced from PubChem (CID 71415688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).