2-(2-amino-2-oxoethyl)-6-methyl-1-oxoisoquinoline-3-carboxylic acid

C13H12N2O4 — CID 82366688

IUPAC2-(2-amino-2-oxoethyl)-6-methyl-1-oxoisoquinoline-3-carboxylic acid
SMILESCc1ccc2c(=O)n(CC(N)=O)c(C(=O)O)cc2c1
InChIInChI=1S/C13H12N2O4/c1-7-2-3-9-8(4-7)5-10(13(18)19)15(12(9)17)6-11(14)16/h2-5H,6H2,1H3,(H2,14,16)(H,18,19)
InChIKeyATIGGIGHHGSKCY-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.49
Rot. Bonds3

About 2-(2-amino-2-oxoethyl)-6-methyl-1-oxoisoquinoline-3-carboxylic acid

2-(2-amino-2-oxoethyl)-6-methyl-1-oxoisoquinoline-3-carboxylic acid (PubChem CID 82366688) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-(2-amino-2-oxoethyl)-6-methyl-1-oxoisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-amino-2-oxoethyl)-6-methyl-1-oxoisoquinoline-3-carboxylic acid
PubChem CID82366688
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name2-(2-amino-2-oxoethyl)-6-methyl-1-oxoisoquinoline-3-carboxylic acid
SMILESCc1ccc2c(=O)n(CC(N)=O)c(C(=O)O)cc2c1
InChIInChI=1S/C13H12N2O4/c1-7-2-3-9-8(4-7)5-10(13(18)19)15(12(9)17)6-11(14)16/h2-5H,6H2,1H3,(H2,14,16)(H,18,19)
InChIKeyATIGGIGHHGSKCY-UHFFFAOYSA-N
XLogP0.49
TPSA102.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-1-oxo-2-(2-oxopropyl)isoquinoline-3-carboxylic acid
CID 82366705
2-(2-amino-2-oxoethyl)-1-oxoisoquinoline-3-carboxylic acid
CID 82366655
2-(methoxymethyl)-6-methyl-1-oxoisoquinoline-3-carboxylic acid
CID 82366704
2,6-dimethyl-1-oxoisoquinoline-3-carboxamide
CID 173096612
2-(6-methyl-1-oxoisoquinolin-2-yl)ethanethioamide
CID 82151328
5-methyl-1-(2-pyrrolidin-1-ylethyl)indole-2-carboxylic acid
CID 83968374
2-(4-methyl-10-oxo-14-thia-8,11,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,15-pentaen-8-yl)acetamide
CID 7708947
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(2,4-dimethylphenyl)methyl]-methylazanium
CID 8695677
2-(6-methyl-2-oxo-1,3-benzothiazol-3-yl)acetamide
CID 59473847
6-methyl-2-[(4-methylphenyl)methyl]-3-phenylisoquinolin-1-one
CID 10449864
2-(3,6-dimethylindazol-2-yl)acetamide
CID 176997387
2-(4-methyl-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl)acetic acid
CID 164906831

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-oxoethyl)-6-methyl-1-oxoisoquinoline-3-carboxylic acid?
The IUPAC name of 2-(2-amino-2-oxoethyl)-6-methyl-1-oxoisoquinoline-3-carboxylic acid (CID 82366688) is 2-(2-amino-2-oxoethyl)-6-methyl-1-oxoisoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(2-amino-2-oxoethyl)-6-methyl-1-oxoisoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(2-amino-2-oxoethyl)-6-methyl-1-oxoisoquinoline-3-carboxylic acid is Cc1ccc2c(=O)n(CC(N)=O)c(C(=O)O)cc2c1.
What is the InChIKey of 2-(2-amino-2-oxoethyl)-6-methyl-1-oxoisoquinoline-3-carboxylic acid?
The InChIKey is ATIGGIGHHGSKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-7-2-3-9-8(4-7)5-10(13(18)19)15(12(9)17)6-11(14)16/h2-5H,6H2,1H3,(H2,14,16)(H,18,19).
What are the key properties of 2-(2-amino-2-oxoethyl)-6-methyl-1-oxoisoquinoline-3-carboxylic acid?
2-(2-amino-2-oxoethyl)-6-methyl-1-oxoisoquinoline-3-carboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-oxoethyl)-6-methyl-1-oxoisoquinoline-3-carboxylic acid is sourced from PubChem (CID 82366688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).