2-(6,7-dimethoxyisoquinolin-1-yl)benzoic acid

C18H15NO4 — CID 71518068

IUPAC2-(6,7-dimethoxyisoquinolin-1-yl)benzoic acid
SMILESCOc1cc2ccnc(-c3ccccc3C(=O)O)c2cc1OC
InChIInChI=1S/C18H15NO4/c1-22-15-9-11-7-8-19-17(14(11)10-16(15)23-2)12-5-3-4-6-13(12)18(20)21/h3-10H,1-2H3,(H,20,21)
InChIKeyCTKWJVOYYPHGFH-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.62
Rot. Bonds4

About 2-(6,7-dimethoxyisoquinolin-1-yl)benzoic acid

2-(6,7-dimethoxyisoquinolin-1-yl)benzoic acid (PubChem CID 71518068) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-(6,7-dimethoxyisoquinolin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-(6,7-dimethoxyisoquinolin-1-yl)benzoic acid
PubChem CID71518068
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name2-(6,7-dimethoxyisoquinolin-1-yl)benzoic acid
SMILESCOc1cc2ccnc(-c3ccccc3C(=O)O)c2cc1OC
InChIInChI=1S/C18H15NO4/c1-22-15-9-11-7-8-19-17(14(11)10-16(15)23-2)12-5-3-4-6-13(12)18(20)21/h3-10H,1-2H3,(H,20,21)
InChIKeyCTKWJVOYYPHGFH-UHFFFAOYSA-N
XLogP3.62
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-amino-3-methoxy-2-pyridinyl)benzoic acid
CID 122562100
1-[2-[[2-(6,7-dimethoxyisoquinolin-1-yl)phenyl]disulfanyl]phenyl]-6,7-dimethoxyisoquinoline
CID 54476721
6,7-dimethoxy-1-(2-nitrophenyl)isoquinoline
CID 10781241
1-(2,3-dimethoxyphenyl)-6,7-dimethoxyisoquinoline;hydrochloride
CID 3029064
6,7-dimethoxyisoquinoline-1-carboxylic acid;hydrochloride
CID 166176614
(2-aminophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone
CID 624270
6,7-dimethoxy-1-(4-methylphenyl)isoquinoline
CID 46915406
6,7-dimethoxy-1-(4-methoxyphenyl)isoquinoline
CID 50923051
2-[2-(2-methoxyphenyl)phenyl]benzoic acid
CID 67896375
2-(3-hydroxy-4-methoxyphenyl)benzoic acid
CID 70462111
6,7-dimethoxy-1-methylisoquinoline
CID 20725
3-(3,4-dimethoxyphenyl)-2-methoxybenzoic acid
CID 53227259

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxyisoquinolin-1-yl)benzoic acid?
The IUPAC name of 2-(6,7-dimethoxyisoquinolin-1-yl)benzoic acid (CID 71518068) is 2-(6,7-dimethoxyisoquinolin-1-yl)benzoic acid.
What is the SMILES notation for 2-(6,7-dimethoxyisoquinolin-1-yl)benzoic acid?
The canonical SMILES for 2-(6,7-dimethoxyisoquinolin-1-yl)benzoic acid is COc1cc2ccnc(-c3ccccc3C(=O)O)c2cc1OC.
What is the InChIKey of 2-(6,7-dimethoxyisoquinolin-1-yl)benzoic acid?
The InChIKey is CTKWJVOYYPHGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-22-15-9-11-7-8-19-17(14(11)10-16(15)23-2)12-5-3-4-6-13(12)18(20)21/h3-10H,1-2H3,(H,20,21).
What are the key properties of 2-(6,7-dimethoxyisoquinolin-1-yl)benzoic acid?
2-(6,7-dimethoxyisoquinolin-1-yl)benzoic acid has a molecular weight of 309.32 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxyisoquinolin-1-yl)benzoic acid is sourced from PubChem (CID 71518068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).