1-[(2-methoxy-2-oxoethyl)amino]isoquinoline-6-carboxylic acid

C13H12N2O4 — CID 82571400

IUPAC1-[(2-methoxy-2-oxoethyl)amino]isoquinoline-6-carboxylic acid
SMILESCOC(=O)CNc1nccc2cc(C(=O)O)ccc12
InChIInChI=1S/C13H12N2O4/c1-19-11(16)7-15-12-10-3-2-9(13(17)18)6-8(10)4-5-14-12/h2-6H,7H2,1H3,(H,14,15)(H,17,18)
InChIKeyYIQZSYQMLLVMTA-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.52
Rot. Bonds4

About 1-[(2-methoxy-2-oxoethyl)amino]isoquinoline-6-carboxylic acid

1-[(2-methoxy-2-oxoethyl)amino]isoquinoline-6-carboxylic acid (PubChem CID 82571400) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-[(2-methoxy-2-oxoethyl)amino]isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methoxy-2-oxoethyl)amino]isoquinoline-6-carboxylic acid
PubChem CID82571400
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name1-[(2-methoxy-2-oxoethyl)amino]isoquinoline-6-carboxylic acid
SMILESCOC(=O)CNc1nccc2cc(C(=O)O)ccc12
InChIInChI=1S/C13H12N2O4/c1-19-11(16)7-15-12-10-3-2-9(13(17)18)6-8(10)4-5-14-12/h2-6H,7H2,1H3,(H,14,15)(H,17,18)
InChIKeyYIQZSYQMLLVMTA-UHFFFAOYSA-N
XLogP1.52
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(tert-butylamino)isoquinoline-6-carboxylic acid
CID 82571389
methyl 2-[(7-methoxyisoquinolin-1-yl)amino]acetate
CID 106537314
1-anilinoisoquinoline-6-carboxylic acid
CID 82571407
1-[(2-methoxy-2-oxoethyl)amino]isoquinoline-5-carboxylic acid
CID 82571116
1-ethoxyisoquinoline-6-carboxylic acid
CID 82569742
1-[(1-hydroxy-2-methylpropan-2-yl)amino]isoquinoline-7-carboxylic acid
CID 82571152
2-[(6-chloroisoquinolin-1-yl)amino]acetic acid
CID 82571044
1-(2-hydroxypropylamino)isoquinoline-7-carboxylic acid
CID 82571138
methyl 2-[(5-amino-7-chloroisoquinolin-1-yl)amino]acetate
CID 82570466
4-[(2-methoxy-2-oxoethyl)amino]benzoic acid
CID 898305
2-[(6-methoxyisoquinolin-1-yl)amino]-N-propylacetamide
CID 106537629
methyl 3-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylamino)propanoate
CID 106537736

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxy-2-oxoethyl)amino]isoquinoline-6-carboxylic acid?
The IUPAC name of 1-[(2-methoxy-2-oxoethyl)amino]isoquinoline-6-carboxylic acid (CID 82571400) is 1-[(2-methoxy-2-oxoethyl)amino]isoquinoline-6-carboxylic acid.
What is the SMILES notation for 1-[(2-methoxy-2-oxoethyl)amino]isoquinoline-6-carboxylic acid?
The canonical SMILES for 1-[(2-methoxy-2-oxoethyl)amino]isoquinoline-6-carboxylic acid is COC(=O)CNc1nccc2cc(C(=O)O)ccc12.
What is the InChIKey of 1-[(2-methoxy-2-oxoethyl)amino]isoquinoline-6-carboxylic acid?
The InChIKey is YIQZSYQMLLVMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-19-11(16)7-15-12-10-3-2-9(13(17)18)6-8(10)4-5-14-12/h2-6H,7H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 1-[(2-methoxy-2-oxoethyl)amino]isoquinoline-6-carboxylic acid?
1-[(2-methoxy-2-oxoethyl)amino]isoquinoline-6-carboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxy-2-oxoethyl)amino]isoquinoline-6-carboxylic acid is sourced from PubChem (CID 82571400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).