6-ethyl-1-methoxyisoquinoline-4-carboxylic acid

C13H13NO3 — CID 84694428

IUPAC6-ethyl-1-methoxyisoquinoline-4-carboxylic acid
SMILESCCc1ccc2c(OC)ncc(C(=O)O)c2c1
InChIInChI=1S/C13H13NO3/c1-3-8-4-5-9-10(6-8)11(13(15)16)7-14-12(9)17-2/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyWKQUHOVFOSSDDC-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.50
Rot. Bonds3

About 6-ethyl-1-methoxyisoquinoline-4-carboxylic acid

6-ethyl-1-methoxyisoquinoline-4-carboxylic acid (PubChem CID 84694428) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 6-ethyl-1-methoxyisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-ethyl-1-methoxyisoquinoline-4-carboxylic acid
PubChem CID84694428
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name6-ethyl-1-methoxyisoquinoline-4-carboxylic acid
SMILESCCc1ccc2c(OC)ncc(C(=O)O)c2c1
InChIInChI=1S/C13H13NO3/c1-3-8-4-5-9-10(6-8)11(13(15)16)7-14-12(9)17-2/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyWKQUHOVFOSSDDC-UHFFFAOYSA-N
XLogP2.50
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-ethyl-1-methoxyisoquinoline-4-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

1,7-dimethoxyisoquinoline-4-carboxylic acid
CID 84696458
5-ethyl-2-methoxybenzoic acid
CID 20721149
4-ethyl-2-methoxybenzoic acid
CID 18687349
5-chloro-6-(4-ethyl-2-methoxyphenoxy)pyridine-3-carboxylic acid
CID 107664153
6-ethylquinoline-4-carboxylic acid
CID 83527113
5-hydroxy-1-methoxyisoquinoline-4-carboxylic acid
CID 84684367
2-acetyl-7-methoxyfuro[2,3-c]pyridine-4-carboxylic acid
CID 22112799
4-(4-ethyl-2-methoxyphenoxy)pyridine-3-carboxylic acid
CID 107664132
1-[(4-bromophenyl)methyl]-4-methoxypyrrolo[3,2-c]pyridine-7-carboxylic acid
CID 139578584
2-bromo-6-ethylquinoline-4-carboxylic acid
CID 82184197
5-ethyl-1-methylindole-3-carboxylic acid
CID 82278766
6-ethylisoquinoline-1-carboxylic acid
CID 70845015

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-1-methoxyisoquinoline-4-carboxylic acid?
The IUPAC name of 6-ethyl-1-methoxyisoquinoline-4-carboxylic acid (CID 84694428) is 6-ethyl-1-methoxyisoquinoline-4-carboxylic acid.
What is the SMILES notation for 6-ethyl-1-methoxyisoquinoline-4-carboxylic acid?
The canonical SMILES for 6-ethyl-1-methoxyisoquinoline-4-carboxylic acid is CCc1ccc2c(OC)ncc(C(=O)O)c2c1.
What is the InChIKey of 6-ethyl-1-methoxyisoquinoline-4-carboxylic acid?
The InChIKey is WKQUHOVFOSSDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-3-8-4-5-9-10(6-8)11(13(15)16)7-14-12(9)17-2/h4-7H,3H2,1-2H3,(H,15,16).
What are the key properties of 6-ethyl-1-methoxyisoquinoline-4-carboxylic acid?
6-ethyl-1-methoxyisoquinoline-4-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-1-methoxyisoquinoline-4-carboxylic acid is sourced from PubChem (CID 84694428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).