5-[(1-oxo-2H-isoquinolin-3-yl)amino]hexanoic acid

C15H18N2O3 — CID 82846249

IUPAC5-[(1-oxo-2H-isoquinolin-3-yl)amino]hexanoic acid
SMILESCC(CCCC(=O)O)Nc1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H18N2O3/c1-10(5-4-8-14(18)19)16-13-9-11-6-2-3-7-12(11)15(20)17-13/h2-3,6-7,9-10H,4-5,8H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyHGUKPCWGMBOUGR-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.58
Rot. Bonds6

About 5-[(1-oxo-2H-isoquinolin-3-yl)amino]hexanoic acid

5-[(1-oxo-2H-isoquinolin-3-yl)amino]hexanoic acid (PubChem CID 82846249) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-[(1-oxo-2H-isoquinolin-3-yl)amino]hexanoic acid.

Molecular Properties

Compound Name5-[(1-oxo-2H-isoquinolin-3-yl)amino]hexanoic acid
PubChem CID82846249
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name5-[(1-oxo-2H-isoquinolin-3-yl)amino]hexanoic acid
SMILESCC(CCCC(=O)O)Nc1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H18N2O3/c1-10(5-4-8-14(18)19)16-13-9-11-6-2-3-7-12(11)15(20)17-13/h2-3,6-7,9-10H,4-5,8H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyHGUKPCWGMBOUGR-UHFFFAOYSA-N
XLogP2.58
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-methylhexan-2-ylamino)-2H-isoquinolin-1-one
CID 63926719
3-(1-phenylpropan-2-ylamino)-2H-isoquinolin-1-one
CID 63011954
ethyl 2-[(1-oxo-2H-isoquinolin-3-yl)amino]propanoate
CID 61498925
3-(3-ethylpentan-2-ylamino)-2H-isoquinolin-1-one
CID 55260767
3-(2-methylpentan-3-ylamino)-2H-isoquinolin-1-one
CID 54954419
3-[(1-methoxy-3-methylbutan-2-yl)amino]-2H-isoquinolin-1-one
CID 65047998
3-(3-methylbutylamino)-2H-isoquinolin-1-one
CID 54939442
3-methoxy-4-[(1-oxo-2H-isoquinolin-3-yl)amino]butanoic acid
CID 103153725
5-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
CID 136972348
2-[(1-oxo-2H-isoquinolin-3-yl)amino]-2-thiophen-2-ylacetic acid
CID 115284483
3-[(2-hydroxy-4-methylpentyl)amino]-2H-isoquinolin-1-one
CID 107153366
3-(propylamino)-2H-isoquinolin-1-one
CID 60922442

Frequently Asked Questions

What is the IUPAC name of 5-[(1-oxo-2H-isoquinolin-3-yl)amino]hexanoic acid?
The IUPAC name of 5-[(1-oxo-2H-isoquinolin-3-yl)amino]hexanoic acid (CID 82846249) is 5-[(1-oxo-2H-isoquinolin-3-yl)amino]hexanoic acid.
What is the SMILES notation for 5-[(1-oxo-2H-isoquinolin-3-yl)amino]hexanoic acid?
The canonical SMILES for 5-[(1-oxo-2H-isoquinolin-3-yl)amino]hexanoic acid is CC(CCCC(=O)O)Nc1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of 5-[(1-oxo-2H-isoquinolin-3-yl)amino]hexanoic acid?
The InChIKey is HGUKPCWGMBOUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10(5-4-8-14(18)19)16-13-9-11-6-2-3-7-12(11)15(20)17-13/h2-3,6-7,9-10H,4-5,8H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 5-[(1-oxo-2H-isoquinolin-3-yl)amino]hexanoic acid?
5-[(1-oxo-2H-isoquinolin-3-yl)amino]hexanoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-oxo-2H-isoquinolin-3-yl)amino]hexanoic acid is sourced from PubChem (CID 82846249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).