2-[(2-butyl-1-oxoisoquinolin-6-yl)-methylamino]acetic acid

C16H20N2O3 — CID 117099839

IUPAC2-[(2-butyl-1-oxoisoquinolin-6-yl)-methylamino]acetic acid
SMILESCCCCn1ccc2cc(N(C)CC(=O)O)ccc2c1=O
InChIInChI=1S/C16H20N2O3/c1-3-4-8-18-9-7-12-10-13(17(2)11-15(19)20)5-6-14(12)16(18)21/h5-7,9-10H,3-4,8,11H2,1-2H3,(H,19,20)
InChIKeyKLBOQCGLOULGSW-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.32
Rot. Bonds6

About 2-[(2-butyl-1-oxoisoquinolin-6-yl)-methylamino]acetic acid

2-[(2-butyl-1-oxoisoquinolin-6-yl)-methylamino]acetic acid (PubChem CID 117099839) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[(2-butyl-1-oxoisoquinolin-6-yl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-butyl-1-oxoisoquinolin-6-yl)-methylamino]acetic acid
PubChem CID117099839
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[(2-butyl-1-oxoisoquinolin-6-yl)-methylamino]acetic acid
SMILESCCCCn1ccc2cc(N(C)CC(=O)O)ccc2c1=O
InChIInChI=1S/C16H20N2O3/c1-3-4-8-18-9-7-12-10-13(17(2)11-15(19)20)5-6-14(12)16(18)21/h5-7,9-10H,3-4,8,11H2,1-2H3,(H,19,20)
InChIKeyKLBOQCGLOULGSW-UHFFFAOYSA-N
XLogP2.32
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[6-[carboxymethyl(methyl)amino]-1-oxoisoquinolin-2-yl]propanoic acid
CID 117099846
2-(4-aminobutyl)-6-butoxyisoquinolin-1-one
CID 82063089
1-butyl-N,N-dimethylindol-5-amine
CID 129132176
3-(6-chloro-1-oxoisoquinolin-2-yl)propanoic acid
CID 82063042
2-(4-aminobutyl)-6-methylisoquinolin-1-one
CID 82063079
2-[[1-(3-hydroxypropyl)-2-oxoquinolin-6-yl]-methylamino]acetic acid
CID 117099724
1-hexyl-2-oxopyridine-4-carboxylic acid
CID 82901807
2-[methyl-(2-oxo-1H-quinolin-6-yl)amino]acetic acid
CID 117099443
2-(1-butyl-2-oxo-4-pyridinyl)prop-2-enoic acid
CID 70481005
3-(6-butoxy-1-oxoisoquinolin-2-yl)propanenitrile
CID 82143590
2-[1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]acetic acid
CID 82063004
4-(1-oxo-6-propoxyisoquinolin-2-yl)butanenitrile
CID 82152034

Frequently Asked Questions

What is the IUPAC name of 2-[(2-butyl-1-oxoisoquinolin-6-yl)-methylamino]acetic acid?
The IUPAC name of 2-[(2-butyl-1-oxoisoquinolin-6-yl)-methylamino]acetic acid (CID 117099839) is 2-[(2-butyl-1-oxoisoquinolin-6-yl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(2-butyl-1-oxoisoquinolin-6-yl)-methylamino]acetic acid?
The canonical SMILES for 2-[(2-butyl-1-oxoisoquinolin-6-yl)-methylamino]acetic acid is CCCCn1ccc2cc(N(C)CC(=O)O)ccc2c1=O.
What is the InChIKey of 2-[(2-butyl-1-oxoisoquinolin-6-yl)-methylamino]acetic acid?
The InChIKey is KLBOQCGLOULGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-3-4-8-18-9-7-12-10-13(17(2)11-15(19)20)5-6-14(12)16(18)21/h5-7,9-10H,3-4,8,11H2,1-2H3,(H,19,20).
What are the key properties of 2-[(2-butyl-1-oxoisoquinolin-6-yl)-methylamino]acetic acid?
2-[(2-butyl-1-oxoisoquinolin-6-yl)-methylamino]acetic acid has a molecular weight of 288.35 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butyl-1-oxoisoquinolin-6-yl)-methylamino]acetic acid is sourced from PubChem (CID 117099839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).