6,7-dimethoxyisoquinoline-1-carboxylic acid;hydrochloride

C12H12ClNO4 — CID 166176614

IUPAC6,7-dimethoxyisoquinoline-1-carboxylic acid;hydrochloride
SMILESCOc1cc2ccnc(C(=O)O)c2cc1OC.Cl
InChIInChI=1S/C12H11NO4.ClH/c1-16-9-5-7-3-4-13-11(12(14)15)8(7)6-10(9)17-2;/h3-6H,1-2H3,(H,14,15);1H
InChIKeyXNTWSCXMKTYHSM-UHFFFAOYSA-N
MW269.68 g/mol
LogP2.37
Rot. Bonds3

About 6,7-dimethoxyisoquinoline-1-carboxylic acid;hydrochloride

6,7-dimethoxyisoquinoline-1-carboxylic acid;hydrochloride (PubChem CID 166176614) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is 6,7-dimethoxyisoquinoline-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name6,7-dimethoxyisoquinoline-1-carboxylic acid;hydrochloride
PubChem CID166176614
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name6,7-dimethoxyisoquinoline-1-carboxylic acid;hydrochloride
SMILESCOc1cc2ccnc(C(=O)O)c2cc1OC.Cl
InChIInChI=1S/C12H11NO4.ClH/c1-16-9-5-7-3-4-13-11(12(14)15)8(7)6-10(9)17-2;/h3-6H,1-2H3,(H,14,15);1H
InChIKeyXNTWSCXMKTYHSM-UHFFFAOYSA-N
XLogP2.37
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-aminophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone
CID 624270
2-(6,7-dimethoxyisoquinolin-1-yl)benzoic acid
CID 71518068
6,7-dimethoxy-1-methylisoquinoline
CID 20725
1-(6,7-dimethoxyisoquinolin-1-yl)-3-piperidin-4-ylpropan-1-one;hydrochloride
CID 24843580
5,8-dimethoxyisoquinoline-1-carboxylic acid
CID 82390143
2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline-6-carboxylic acid
CID 82572007
4,6,7-trimethoxyquinoline-2,3-dicarboxylic acid
CID 19021402
2-(6,7-dimethoxyisoquinolin-1-yl)ethanol
CID 116995192
6-ethylisoquinoline-1-carboxylic acid
CID 70845015
(6,7-dimethoxyisoquinolin-1-yl)hydrazine
CID 103840464
2-(6,7-dimethoxyisoquinolin-1-yl)propan-2-amine
CID 116995177
ethane;6-ethylisoquinoline-1-carboxylic acid
CID 170613134

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxyisoquinoline-1-carboxylic acid;hydrochloride?
The IUPAC name of 6,7-dimethoxyisoquinoline-1-carboxylic acid;hydrochloride (CID 166176614) is 6,7-dimethoxyisoquinoline-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 6,7-dimethoxyisoquinoline-1-carboxylic acid;hydrochloride?
The canonical SMILES for 6,7-dimethoxyisoquinoline-1-carboxylic acid;hydrochloride is COc1cc2ccnc(C(=O)O)c2cc1OC.Cl.
What is the InChIKey of 6,7-dimethoxyisoquinoline-1-carboxylic acid;hydrochloride?
The InChIKey is XNTWSCXMKTYHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4.ClH/c1-16-9-5-7-3-4-13-11(12(14)15)8(7)6-10(9)17-2;/h3-6H,1-2H3,(H,14,15);1H.
What are the key properties of 6,7-dimethoxyisoquinoline-1-carboxylic acid;hydrochloride?
6,7-dimethoxyisoquinoline-1-carboxylic acid;hydrochloride has a molecular weight of 269.68 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxyisoquinoline-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 166176614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).