3,4-dimethoxyisoquinoline-1-carboxylic acid

C12H11NO4 — CID 91217863

IUPAC3,4-dimethoxyisoquinoline-1-carboxylic acid
SMILESCOc1nc(C(=O)O)c2ccccc2c1OC
InChIInChI=1S/C12H11NO4/c1-16-10-8-6-4-3-5-7(8)9(12(14)15)13-11(10)17-2/h3-6H,1-2H3,(H,14,15)
InChIKeySKBPKEGYPPAUJP-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.95
Rot. Bonds3

About 3,4-dimethoxyisoquinoline-1-carboxylic acid

3,4-dimethoxyisoquinoline-1-carboxylic acid (PubChem CID 91217863) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 3,4-dimethoxyisoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name3,4-dimethoxyisoquinoline-1-carboxylic acid
PubChem CID91217863
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name3,4-dimethoxyisoquinoline-1-carboxylic acid
SMILESCOc1nc(C(=O)O)c2ccccc2c1OC
InChIInChI=1S/C12H11NO4/c1-16-10-8-6-4-3-5-7(8)9(12(14)15)13-11(10)17-2/h3-6H,1-2H3,(H,14,15)
InChIKeySKBPKEGYPPAUJP-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

5-methoxy-2,6-diphenylpyrimidine-4-carboxylic acid
CID 135012181
iridium;phenanthridine-6-carboxylic acid
CID 59015465
2,2-bis[(4-hydroxy-1-methoxyisoquinoline-3-carbonyl)amino]acetic acid
CID 87120561
3-methoxypyrazine-2-carboxylic acid
CID 22395692
4-fluoro-1-methoxynaphthalene-2-carboxylic acid
CID 66701185
1,5-dimethoxyisoquinoline-3-carboxylic acid
CID 57440903
(1-methoxy-4-methylisoquinolin-3-yl)-morpholin-4-ylmethanone
CID 13230089
2,4-dimethoxyquinazoline;hydrate;hydrochloride
CID 157300135
8-methoxyquinazoline-4-carboxylic acid
CID 105455920
1-(dimethylcarbamoyl)-4-phenylmethoxyisoquinoline-3-carboxylic acid
CID 66713108
6,7-dimethoxyisoquinoline-1-carboxylic acid;hydrochloride
CID 166176614
2,3-dimethoxyquinoline-4-carbaldehyde;hydrazine
CID 174591909

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxyisoquinoline-1-carboxylic acid?
The IUPAC name of 3,4-dimethoxyisoquinoline-1-carboxylic acid (CID 91217863) is 3,4-dimethoxyisoquinoline-1-carboxylic acid.
What is the SMILES notation for 3,4-dimethoxyisoquinoline-1-carboxylic acid?
The canonical SMILES for 3,4-dimethoxyisoquinoline-1-carboxylic acid is COc1nc(C(=O)O)c2ccccc2c1OC.
What is the InChIKey of 3,4-dimethoxyisoquinoline-1-carboxylic acid?
The InChIKey is SKBPKEGYPPAUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-16-10-8-6-4-3-5-7(8)9(12(14)15)13-11(10)17-2/h3-6H,1-2H3,(H,14,15).
What are the key properties of 3,4-dimethoxyisoquinoline-1-carboxylic acid?
3,4-dimethoxyisoquinoline-1-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 3,4-dimethoxyisoquinoline-1-carboxylic acid is sourced from PubChem (CID 91217863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).