1-oxo-2-(3,4,5-trimethoxyphenyl)isoquinoline-4-carboxylic acid

C19H17NO6 — CID 71691548

IUPAC1-oxo-2-(3,4,5-trimethoxyphenyl)isoquinoline-4-carboxylic acid
SMILESCOc1cc(-n2cc(C(=O)O)c3ccccc3c2=O)cc(OC)c1OC
InChIInChI=1S/C19H17NO6/c1-24-15-8-11(9-16(25-2)17(15)26-3)20-10-14(19(22)23)12-6-4-5-7-13(12)18(20)21/h4-10H,1-3H3,(H,22,23)
InChIKeyVOBNJHBEVPVOHM-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.71
Rot. Bonds5

About 1-oxo-2-(3,4,5-trimethoxyphenyl)isoquinoline-4-carboxylic acid

1-oxo-2-(3,4,5-trimethoxyphenyl)isoquinoline-4-carboxylic acid (PubChem CID 71691548) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is 1-oxo-2-(3,4,5-trimethoxyphenyl)isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-oxo-2-(3,4,5-trimethoxyphenyl)isoquinoline-4-carboxylic acid
PubChem CID71691548
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Name1-oxo-2-(3,4,5-trimethoxyphenyl)isoquinoline-4-carboxylic acid
SMILESCOc1cc(-n2cc(C(=O)O)c3ccccc3c2=O)cc(OC)c1OC
InChIInChI=1S/C19H17NO6/c1-24-15-8-11(9-16(25-2)17(15)26-3)20-10-14(19(22)23)12-6-4-5-7-13(12)18(20)21/h4-10H,1-3H3,(H,22,23)
InChIKeyVOBNJHBEVPVOHM-UHFFFAOYSA-N
XLogP2.71
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylic acid
CID 3242980
2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid
CID 3613859
(4-chloro-2-methoxyphenyl) 1-oxo-2-phenylisoquinoline-4-carboxylate
CID 53092777
1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid
CID 14891662
1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxylic acid
CID 4101882
2-methoxy-4-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid
CID 107209126
2-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)isoquinolin-1-one
CID 14891733
N-(5-chloro-2,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide
CID 3412574
2-(3,4-dimethylphenyl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide
CID 5001538
methyl 7-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate
CID 177224142
methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate
CID 177224176
2-(4-methoxyphenyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one
CID 45499945

Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-(3,4,5-trimethoxyphenyl)isoquinoline-4-carboxylic acid?
The IUPAC name of 1-oxo-2-(3,4,5-trimethoxyphenyl)isoquinoline-4-carboxylic acid (CID 71691548) is 1-oxo-2-(3,4,5-trimethoxyphenyl)isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-oxo-2-(3,4,5-trimethoxyphenyl)isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-oxo-2-(3,4,5-trimethoxyphenyl)isoquinoline-4-carboxylic acid is COc1cc(-n2cc(C(=O)O)c3ccccc3c2=O)cc(OC)c1OC.
What is the InChIKey of 1-oxo-2-(3,4,5-trimethoxyphenyl)isoquinoline-4-carboxylic acid?
The InChIKey is VOBNJHBEVPVOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6/c1-24-15-8-11(9-16(25-2)17(15)26-3)20-10-14(19(22)23)12-6-4-5-7-13(12)18(20)21/h4-10H,1-3H3,(H,22,23).
What are the key properties of 1-oxo-2-(3,4,5-trimethoxyphenyl)isoquinoline-4-carboxylic acid?
1-oxo-2-(3,4,5-trimethoxyphenyl)isoquinoline-4-carboxylic acid has a molecular weight of 355.35 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-(3,4,5-trimethoxyphenyl)isoquinoline-4-carboxylic acid is sourced from PubChem (CID 71691548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).