7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid

C12H13NO4 — CID 84628075

IUPAC7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid
SMILESCOc1ccc2c(c1)C(=O)N(C)C(C(=O)O)C2
InChIInChI=1S/C12H13NO4/c1-13-10(12(15)16)5-7-3-4-8(17-2)6-9(7)11(13)14/h3-4,6,10H,5H2,1-2H3,(H,15,16)
InChIKeyOJYHDWRULKSTJO-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.78
Rot. Bonds2

About 7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid

7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid (PubChem CID 84628075) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid
PubChem CID84628075
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid
SMILESCOc1ccc2c(c1)C(=O)N(C)C(C(=O)O)C2
InChIInChI=1S/C12H13NO4/c1-13-10(12(15)16)5-7-3-4-8(17-2)6-9(7)11(13)14/h3-4,6,10H,5H2,1-2H3,(H,15,16)
InChIKeyOJYHDWRULKSTJO-UHFFFAOYSA-N
XLogP0.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5,7-dimethoxy-1-methyl-2,3-dihydroindole-2-carboxylic acid
CID 83870301
methyl 5-methoxy-3-oxo-1,2-dihydroindene-2-carboxylate
CID 16639026
8-bromo-2-methyl-1-oxo-4,5-dihydro-3H-2-benzazepine-3-carboxylic acid
CID 84644457
4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 118161020
7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224021
6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 75247838
2-(hydroxymethyl)-6-methoxy-3H-isoindol-1-one
CID 70313346
5-methoxy-N'-methyl-3-oxo-1H-isoindole-2-carboximidamide
CID 123992851
6-methoxy-4-methyl-2,3-dihydro-1,4-benzothiazine-3-carboxylic acid
CID 84629449
2-(1-hydroxyethyl)-6-methoxy-2,3-dihydroinden-1-one
CID 90078933
6-methoxy-2-(methylamino)-2,3-dihydroinden-1-one
CID 67555902
5-[(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]furan-2-carboxylic acid
CID 82055324

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid?
The IUPAC name of 7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid (CID 84628075) is 7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid is COc1ccc2c(c1)C(=O)N(C)C(C(=O)O)C2.
What is the InChIKey of 7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid?
The InChIKey is OJYHDWRULKSTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-13-10(12(15)16)5-7-3-4-8(17-2)6-9(7)11(13)14/h3-4,6,10H,5H2,1-2H3,(H,15,16).
What are the key properties of 7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid?
7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 84628075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).