2-(isoquinoline-6-carbonylamino)butanoic acid

C14H14N2O3 — CID 110485108

IUPAC2-(isoquinoline-6-carbonylamino)butanoic acid
SMILESCCC(NC(=O)c1ccc2cnccc2c1)C(=O)O
InChIInChI=1S/C14H14N2O3/c1-2-12(14(18)19)16-13(17)10-3-4-11-8-15-6-5-9(11)7-10/h3-8,12H,2H2,1H3,(H,16,17)(H,18,19)
InChIKeyHUGYSWWYTJAABH-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.83
Rot. Bonds4

About 2-(isoquinoline-6-carbonylamino)butanoic acid

2-(isoquinoline-6-carbonylamino)butanoic acid (PubChem CID 110485108) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-(isoquinoline-6-carbonylamino)butanoic acid.

Molecular Properties

Compound Name2-(isoquinoline-6-carbonylamino)butanoic acid
PubChem CID110485108
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name2-(isoquinoline-6-carbonylamino)butanoic acid
SMILESCCC(NC(=O)c1ccc2cnccc2c1)C(=O)O
InChIInChI=1S/C14H14N2O3/c1-2-12(14(18)19)16-13(17)10-3-4-11-8-15-6-5-9(11)7-10/h3-8,12H,2H2,1H3,(H,16,17)(H,18,19)
InChIKeyHUGYSWWYTJAABH-UHFFFAOYSA-N
XLogP1.83
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(isoquinoline-6-carbonylamino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethylisoquinoline-6-carboxamide
CID 110485080
(2R)-2-[(6-bromonaphthalene-2-carbonyl)amino]butanoic acid
CID 115353671
2-(quinoline-6-carbonylamino)butanoic acid
CID 62848486
(2R)-2-[(3,4-dihydroxybenzoyl)amino]butanoic acid
CID 107728136
(2R)-2-[(3-hydroxypyridine-4-carbonyl)amino]butanoic acid
CID 81445874
(2S)-2-[(3,4-difluorobenzoyl)amino]butanoic acid
CID 42255214
(2R)-2-[(2-bromopyridine-4-carbonyl)amino]butanoic acid
CID 103804471
2-[(2-chloropyridine-4-carbonyl)amino]butanoic acid
CID 45122335
N-hexylisoquinoline-6-carboxamide
CID 110485174
(2S)-3-isoquinolin-6-yl-2-(methylamino)propanoic acid
CID 172529864
(2R)-2-[(3-methylbenzoyl)amino]butanoic acid
CID 42255033
N-(3-hydroxypropyl)isoquinoline-6-carboxamide
CID 110485097

Frequently Asked Questions

What is the IUPAC name of 2-(isoquinoline-6-carbonylamino)butanoic acid?
The IUPAC name of 2-(isoquinoline-6-carbonylamino)butanoic acid (CID 110485108) is 2-(isoquinoline-6-carbonylamino)butanoic acid.
What is the SMILES notation for 2-(isoquinoline-6-carbonylamino)butanoic acid?
The canonical SMILES for 2-(isoquinoline-6-carbonylamino)butanoic acid is CCC(NC(=O)c1ccc2cnccc2c1)C(=O)O.
What is the InChIKey of 2-(isoquinoline-6-carbonylamino)butanoic acid?
The InChIKey is HUGYSWWYTJAABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-2-12(14(18)19)16-13(17)10-3-4-11-8-15-6-5-9(11)7-10/h3-8,12H,2H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-(isoquinoline-6-carbonylamino)butanoic acid?
2-(isoquinoline-6-carbonylamino)butanoic acid has a molecular weight of 258.28 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isoquinoline-6-carbonylamino)butanoic acid is sourced from PubChem (CID 110485108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).