1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylic acid

C15H15NO5 — CID 91516403

IUPAC1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylic acid
SMILESCOC(=O)CC(=O)CC1c2ccccc2C=CN1C(=O)O
InChIInChI=1S/C15H15NO5/c1-21-14(18)9-11(17)8-13-12-5-3-2-4-10(12)6-7-16(13)15(19)20/h2-7,13H,8-9H2,1H3,(H,19,20)
InChIKeyZOKTZDVHARMGHP-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.21
Rot. Bonds4

About 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylic acid

1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylic acid (PubChem CID 91516403) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylic acid
PubChem CID91516403
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylic acid
SMILESCOC(=O)CC(=O)CC1c2ccccc2C=CN1C(=O)O
InChIInChI=1S/C15H15NO5/c1-21-14(18)9-11(17)8-13-12-5-3-2-4-10(12)6-7-16(13)15(19)20/h2-7,13H,8-9H2,1H3,(H,19,20)
InChIKeyZOKTZDVHARMGHP-UHFFFAOYSA-N
XLogP2.21
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate
CID 16759882
dimethyl 2-[2-methoxycarbonyl-3-[(E)-prop-1-enyl]-1H-isoquinolin-1-yl]propanedioate
CID 24867705
methyl 7-fluoro-3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate
CID 16759322
dimethyl 2-(3-heptyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate
CID 16759855
methyl 1-(1-methoxy-1,3-dioxobutan-2-yl)-3-methyl-1H-isoquinoline-2-carboxylate
CID 16759895
dimethyl 2-(2-methoxycarbonyl-3-prop-1-enyl-1H-isoquinolin-1-yl)propanedioate
CID 49858687
dimethyl 2-(2-methoxycarbonyl-3-methyl-1H-isoquinolin-1-yl)propanedioate
CID 16759864
(2R)-2-[(1S)-2-methoxycarbonyl-1H-isoquinolin-1-yl]hexanoic acid
CID 135019904
2-[2-(1-methoxycarbonyl-3,4-dihydro-2H-pyridin-2-yl)phenyl]acetic acid
CID 102437815
3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylpropyl)oxolane-2,4-dione
CID 11176137
1-Ethyl-4-oxo-2-phenyl-2,3-dihydropyridine-5-carboxylic acid
CID 13209221
methyl 1-(2-ethoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate
CID 19382635

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylic acid (CID 91516403) is 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylic acid is COC(=O)CC(=O)CC1c2ccccc2C=CN1C(=O)O.
What is the InChIKey of 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylic acid?
The InChIKey is ZOKTZDVHARMGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-21-14(18)9-11(17)8-13-12-5-3-2-4-10(12)6-7-16(13)15(19)20/h2-7,13H,8-9H2,1H3,(H,19,20).
What are the key properties of 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylic acid?
1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2,4-dioxobutyl)-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 91516403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).