4,7-dimethoxyisoquinoline-3-carboxylic acid

C12H11NO4 — CID 22923779

IUPAC4,7-dimethoxyisoquinoline-3-carboxylic acid
SMILESCOc1ccc2c(OC)c(C(=O)O)ncc2c1
InChIInChI=1S/C12H11NO4/c1-16-8-3-4-9-7(5-8)6-13-10(12(14)15)11(9)17-2/h3-6H,1-2H3,(H,14,15)
InChIKeyFSJOXRLXLQFAFA-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.95
Rot. Bonds3

About 4,7-dimethoxyisoquinoline-3-carboxylic acid

4,7-dimethoxyisoquinoline-3-carboxylic acid (PubChem CID 22923779) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 4,7-dimethoxyisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4,7-dimethoxyisoquinoline-3-carboxylic acid
PubChem CID22923779
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name4,7-dimethoxyisoquinoline-3-carboxylic acid
SMILESCOc1ccc2c(OC)c(C(=O)O)ncc2c1
InChIInChI=1S/C12H11NO4/c1-16-8-3-4-9-7(5-8)6-13-10(12(14)15)11(9)17-2/h3-6H,1-2H3,(H,14,15)
InChIKeyFSJOXRLXLQFAFA-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

1,7-dimethoxyisoquinoline-4-carboxylic acid
CID 84696458
methyl 8-methoxyphenanthridine-3-carboxylate
CID 167513566
6-methoxy-2-methylquinazoline
CID 54578216
ethane;(8-methoxyphenanthridin-3-yl) trifluoromethanesulfonate
CID 167513567
(6-methoxyisoquinolin-1-yl) hydrogen carbonate
CID 70843477
2-[[4-hydroxy-7-(4-methoxy-3,5-dimethylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 68784307
6-methoxy-1-(3-methoxybenzoyl)isoquinoline-4-carboxylic acid
CID 57390973
6-methoxy-1-propan-2-yloxynaphthalene-2-carboxylic acid
CID 14256753
4-amino-7-methoxyquinoline-3-carboxylic acid
CID 50877276
2-[(6-methoxyisoquinoline-1-carbonyl)amino]acetic acid
CID 82571597
7-methoxy-4-(phosphanylmethoxy)naphthalene-2-carboxylic acid
CID 143812778
5-bromo-7-methoxyisoquinoline-1-carboxylic acid
CID 125426673

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethoxyisoquinoline-3-carboxylic acid?
The IUPAC name of 4,7-dimethoxyisoquinoline-3-carboxylic acid (CID 22923779) is 4,7-dimethoxyisoquinoline-3-carboxylic acid.
What is the SMILES notation for 4,7-dimethoxyisoquinoline-3-carboxylic acid?
The canonical SMILES for 4,7-dimethoxyisoquinoline-3-carboxylic acid is COc1ccc2c(OC)c(C(=O)O)ncc2c1.
What is the InChIKey of 4,7-dimethoxyisoquinoline-3-carboxylic acid?
The InChIKey is FSJOXRLXLQFAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-16-8-3-4-9-7(5-8)6-13-10(12(14)15)11(9)17-2/h3-6H,1-2H3,(H,14,15).
What are the key properties of 4,7-dimethoxyisoquinoline-3-carboxylic acid?
4,7-dimethoxyisoquinoline-3-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 4,7-dimethoxyisoquinoline-3-carboxylic acid is sourced from PubChem (CID 22923779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).