2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylic acid

C17H13NO4 — CID 3242980

IUPAC2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylic acid
SMILESCOc1cccc(-n2cc(C(=O)O)c3ccccc3c2=O)c1
InChIInChI=1S/C17H13NO4/c1-22-12-6-4-5-11(9-12)18-10-15(17(20)21)13-7-2-3-8-14(13)16(18)19/h2-10H,1H3,(H,20,21)
InChIKeyPUKONLZIGMRMOR-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.70
Rot. Bonds3

About 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylic acid

2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylic acid (PubChem CID 3242980) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylic acid
PubChem CID3242980
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylic acid
SMILESCOc1cccc(-n2cc(C(=O)O)c3ccccc3c2=O)c1
InChIInChI=1S/C17H13NO4/c1-22-12-6-4-5-11(9-12)18-10-15(17(20)21)13-7-2-3-8-14(13)16(18)19/h2-10H,1H3,(H,20,21)
InChIKeyPUKONLZIGMRMOR-UHFFFAOYSA-N
XLogP2.70
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-oxo-2-(3,4,5-trimethoxyphenyl)isoquinoline-4-carboxylic acid
CID 71691548
N-(4-bromophenyl)-2-(3-methoxyphenyl)-N-methyl-1-oxoisoquinoline-4-carboxamide
CID 22549789
pentyl 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
CID 53092757
methyl 4-[[2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate
CID 22549874
2-(3-methoxyphenyl)-1-oxo-N-pyridin-3-ylisoquinoline-4-carboxamide
CID 6625931
1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid
CID 4101882
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 22549821
2-(3-methoxyphenyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)isoquinolin-1-one
CID 22549757
N-(3-ethylphenyl)-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 22549816
N-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 6625975
N-(2-cyanophenyl)-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 46273520
2-(3-methoxyphenyl)-N-(4-methyl-2-pyridinyl)-1-oxoisoquinoline-4-carboxamide
CID 22549822

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylic acid?
The IUPAC name of 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylic acid (CID 3242980) is 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylic acid is COc1cccc(-n2cc(C(=O)O)c3ccccc3c2=O)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylic acid?
The InChIKey is PUKONLZIGMRMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c1-22-12-6-4-5-11(9-12)18-10-15(17(20)21)13-7-2-3-8-14(13)16(18)19/h2-10H,1H3,(H,20,21).
What are the key properties of 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylic acid?
2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylic acid is sourced from PubChem (CID 3242980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).