1,7-dimethoxyisoquinoline-4-carboxylic acid

C12H11NO4 — CID 84696458

IUPAC1,7-dimethoxyisoquinoline-4-carboxylic acid
SMILESCOc1ccc2c(C(=O)O)cnc(OC)c2c1
InChIInChI=1S/C12H11NO4/c1-16-7-3-4-8-9(5-7)11(17-2)13-6-10(8)12(14)15/h3-6H,1-2H3,(H,14,15)
InChIKeyQOJNXWVZZMAJCG-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.95
Rot. Bonds3

About 1,7-dimethoxyisoquinoline-4-carboxylic acid

1,7-dimethoxyisoquinoline-4-carboxylic acid (PubChem CID 84696458) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 1,7-dimethoxyisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1,7-dimethoxyisoquinoline-4-carboxylic acid
PubChem CID84696458
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name1,7-dimethoxyisoquinoline-4-carboxylic acid
SMILESCOc1ccc2c(C(=O)O)cnc(OC)c2c1
InChIInChI=1S/C12H11NO4/c1-16-7-3-4-8-9(5-7)11(17-2)13-6-10(8)12(14)15/h3-6H,1-2H3,(H,14,15)
InChIKeyQOJNXWVZZMAJCG-UHFFFAOYSA-N
XLogP1.95
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-methoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid
CID 57390973
6-ethyl-1-methoxyisoquinoline-4-carboxylic acid
CID 84694428
4-amino-7-methoxyquinoline-3-carboxylic acid
CID 50877276
2-methoxy-5-(4-methoxyphenyl)pyridine-3-carboxylic acid
CID 53222794
5-hydroxy-1-methoxyisoquinoline-4-carboxylic acid
CID 84684367
4,7-dimethoxyisoquinoline-3-carboxylic acid
CID 22923779
azane;6-methoxyquinoline-4-carboxylic acid
CID 67151937
1-methoxy-4-methylisoquinoline-7-carboxylic acid
CID 115063680
sodium;hydride;6-methoxyquinoline-4-carboxylic acid
CID 173088597
5-(3,5-dimethoxyphenyl)-2-methoxypyridine-3-carboxylic acid
CID 53223784
6-(3-methoxyphenyl)-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 82384684
1-(3-methoxyphenyl)-6-methyl-2-oxopyrimidine-5-carboxylic acid
CID 99987427

Frequently Asked Questions

What is the IUPAC name of 1,7-dimethoxyisoquinoline-4-carboxylic acid?
The IUPAC name of 1,7-dimethoxyisoquinoline-4-carboxylic acid (CID 84696458) is 1,7-dimethoxyisoquinoline-4-carboxylic acid.
What is the SMILES notation for 1,7-dimethoxyisoquinoline-4-carboxylic acid?
The canonical SMILES for 1,7-dimethoxyisoquinoline-4-carboxylic acid is COc1ccc2c(C(=O)O)cnc(OC)c2c1.
What is the InChIKey of 1,7-dimethoxyisoquinoline-4-carboxylic acid?
The InChIKey is QOJNXWVZZMAJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-16-7-3-4-8-9(5-7)11(17-2)13-6-10(8)12(14)15/h3-6H,1-2H3,(H,14,15).
What are the key properties of 1,7-dimethoxyisoquinoline-4-carboxylic acid?
1,7-dimethoxyisoquinoline-4-carboxylic acid has a molecular weight of 233.22 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethoxyisoquinoline-4-carboxylic acid is sourced from PubChem (CID 84696458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).