1,5-dimethoxyisoquinoline-3-carboxylic acid

C12H11NO4 — CID 57440903

IUPAC1,5-dimethoxyisoquinoline-3-carboxylic acid
SMILESCOc1cccc2c(OC)nc(C(=O)O)cc12
InChIInChI=1S/C12H11NO4/c1-16-10-5-3-4-7-8(10)6-9(12(14)15)13-11(7)17-2/h3-6H,1-2H3,(H,14,15)
InChIKeyKMTJYCYOPQPCFM-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.95
Rot. Bonds3

About 1,5-dimethoxyisoquinoline-3-carboxylic acid

1,5-dimethoxyisoquinoline-3-carboxylic acid (PubChem CID 57440903) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 1,5-dimethoxyisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1,5-dimethoxyisoquinoline-3-carboxylic acid
PubChem CID57440903
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name1,5-dimethoxyisoquinoline-3-carboxylic acid
SMILESCOc1cccc2c(OC)nc(C(=O)O)cc12
InChIInChI=1S/C12H11NO4/c1-16-10-5-3-4-7-8(10)6-9(12(14)15)13-11(7)17-2/h3-6H,1-2H3,(H,14,15)
InChIKeyKMTJYCYOPQPCFM-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-bromo-5-methoxyisoquinoline-3-carboxylic acid
CID 155891869
8-methoxy-4-(methylamino)quinoline-2-carboxylic acid
CID 84626797
6-(2,6-dimethoxyphenoxy)pyridine-2-carboxylic acid
CID 62255155
4-(2-hydroxyethoxy)-8-methoxyquinoline-2-carboxylic acid
CID 121004218
4-hydroxy-8-methoxynaphthalene-2-carboxylic acid
CID 58932978
4-[(2,6-dimethoxyphenoxy)methyl]pyridine-2-carboxylic acid
CID 63886132
5-methoxynaphthalene-2,3-dicarboxylic acid
CID 10467078
4-(difluoromethyl)-5,6-dimethoxypyridine-2-carboxylic acid
CID 118828805
1-propan-2-yloxyisoquinoline-3-carboxylic acid
CID 43166463
6-methoxy-4-methylpyridine-2,5-dicarboxylic acid
CID 91509956
8-methoxyquinazoline-4-carboxylic acid
CID 105455920
3,4-dimethoxyisoquinoline-1-carboxylic acid
CID 91217863

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethoxyisoquinoline-3-carboxylic acid?
The IUPAC name of 1,5-dimethoxyisoquinoline-3-carboxylic acid (CID 57440903) is 1,5-dimethoxyisoquinoline-3-carboxylic acid.
What is the SMILES notation for 1,5-dimethoxyisoquinoline-3-carboxylic acid?
The canonical SMILES for 1,5-dimethoxyisoquinoline-3-carboxylic acid is COc1cccc2c(OC)nc(C(=O)O)cc12.
What is the InChIKey of 1,5-dimethoxyisoquinoline-3-carboxylic acid?
The InChIKey is KMTJYCYOPQPCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-16-10-5-3-4-7-8(10)6-9(12(14)15)13-11(7)17-2/h3-6H,1-2H3,(H,14,15).
What are the key properties of 1,5-dimethoxyisoquinoline-3-carboxylic acid?
1,5-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 1,5-dimethoxyisoquinoline-3-carboxylic acid is sourced from PubChem (CID 57440903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).