1-(1-carboxyethylamino)isoquinoline-5-carboxylic acid

C13H12N2O4 — CID 82571117

IUPAC1-(1-carboxyethylamino)isoquinoline-5-carboxylic acid
SMILESCC(Nc1nccc2c(C(=O)O)cccc12)C(=O)O
InChIInChI=1S/C13H12N2O4/c1-7(12(16)17)15-11-9-3-2-4-10(13(18)19)8(9)5-6-14-11/h2-7H,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyHWCFNQXAJXMIMS-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.82
Rot. Bonds4

About 1-(1-carboxyethylamino)isoquinoline-5-carboxylic acid

1-(1-carboxyethylamino)isoquinoline-5-carboxylic acid (PubChem CID 82571117) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-(1-carboxyethylamino)isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name1-(1-carboxyethylamino)isoquinoline-5-carboxylic acid
PubChem CID82571117
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name1-(1-carboxyethylamino)isoquinoline-5-carboxylic acid
SMILESCC(Nc1nccc2c(C(=O)O)cccc12)C(=O)O
InChIInChI=1S/C13H12N2O4/c1-7(12(16)17)15-11-9-3-2-4-10(13(18)19)8(9)5-6-14-11/h2-7H,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyHWCFNQXAJXMIMS-UHFFFAOYSA-N
XLogP1.82
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-propan-2-ylisoquinoline-5-carboxylic acid
CID 178019104
1-(2-hydroxyethylamino)isoquinoline-5-carboxylic acid
CID 82571100
1-[(2-methoxy-2-oxoethyl)amino]isoquinoline-5-carboxylic acid
CID 82571116
2-[(5-bromoisoquinolin-1-yl)amino]propanamide
CID 106537590
1-chloroisoquinoline-5-carboxylic acid
CID 21192483
1-methoxyisoquinoline-5-carboxylic acid
CID 82569725
2-[(3-ethoxy-4-methoxy-2-pyridinyl)amino]propanoic acid
CID 151164721
cerium;tris(naphthalene-1,5-dicarboxylic acid)
CID 162353954
2-[(5-bromoisoquinolin-1-yl)amino]butanoic acid
CID 106535952
2-[(5-amino-8-chloroisoquinolin-1-yl)amino]propanoic acid
CID 82570720
1-(but-3-yn-2-ylamino)isoquinoline-4-carboxylic acid
CID 106767646
1-(4-methylpentan-2-ylamino)isoquinoline-4-carboxylic acid
CID 106766559

Frequently Asked Questions

What is the IUPAC name of 1-(1-carboxyethylamino)isoquinoline-5-carboxylic acid?
The IUPAC name of 1-(1-carboxyethylamino)isoquinoline-5-carboxylic acid (CID 82571117) is 1-(1-carboxyethylamino)isoquinoline-5-carboxylic acid.
What is the SMILES notation for 1-(1-carboxyethylamino)isoquinoline-5-carboxylic acid?
The canonical SMILES for 1-(1-carboxyethylamino)isoquinoline-5-carboxylic acid is CC(Nc1nccc2c(C(=O)O)cccc12)C(=O)O.
What is the InChIKey of 1-(1-carboxyethylamino)isoquinoline-5-carboxylic acid?
The InChIKey is HWCFNQXAJXMIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-7(12(16)17)15-11-9-3-2-4-10(13(18)19)8(9)5-6-14-11/h2-7H,1H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 1-(1-carboxyethylamino)isoquinoline-5-carboxylic acid?
1-(1-carboxyethylamino)isoquinoline-5-carboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 1.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-carboxyethylamino)isoquinoline-5-carboxylic acid is sourced from PubChem (CID 82571117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).