2-[2-(azepan-1-ylmethyl)-5-hydroxy-4-oxo-1-pyridinyl]propanoic acid

C15H22N2O4 — CID 82218070

IUPAC2-[2-(azepan-1-ylmethyl)-5-hydroxy-4-oxo-1-pyridinyl]propanoic acid
SMILESCC(C(=O)O)n1cc(O)c(=O)cc1CN1CCCCCC1
InChIInChI=1S/C15H22N2O4/c1-11(15(20)21)17-10-14(19)13(18)8-12(17)9-16-6-4-2-3-5-7-16/h8,10-11,19H,2-7,9H2,1H3,(H,20,21)
InChIKeyGJHBUFIUPQZDFO-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.58
Rot. Bonds4

About 2-[2-(azepan-1-ylmethyl)-5-hydroxy-4-oxo-1-pyridinyl]propanoic acid

2-[2-(azepan-1-ylmethyl)-5-hydroxy-4-oxo-1-pyridinyl]propanoic acid (PubChem CID 82218070) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[2-(azepan-1-ylmethyl)-5-hydroxy-4-oxo-1-pyridinyl]propanoic acid.

Molecular Properties

Compound Name2-[2-(azepan-1-ylmethyl)-5-hydroxy-4-oxo-1-pyridinyl]propanoic acid
PubChem CID82218070
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-[2-(azepan-1-ylmethyl)-5-hydroxy-4-oxo-1-pyridinyl]propanoic acid
SMILESCC(C(=O)O)n1cc(O)c(=O)cc1CN1CCCCCC1
InChIInChI=1S/C15H22N2O4/c1-11(15(20)21)17-10-14(19)13(18)8-12(17)9-16-6-4-2-3-5-7-16/h8,10-11,19H,2-7,9H2,1H3,(H,20,21)
InChIKeyGJHBUFIUPQZDFO-UHFFFAOYSA-N
XLogP1.58
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-hydroxy-2-[(2-methylpiperidin-1-yl)methyl]-4-oxo-1-pyridinyl]propanoic acid
CID 82218083
3-hydroxy-2-[5-hydroxy-2-[(3-methylpiperidin-1-yl)methyl]-4-oxo-1-pyridinyl]butanoic acid
CID 82218843
1-cyclooctyl-5-hydroxy-2-(piperidin-1-ylmethyl)pyridin-4-one
CID 94960122
5-hydroxy-1-[(4-methylphenyl)methyl]-2-(piperidin-1-ylmethyl)pyridin-4-one
CID 94960224
1-[2-(dimethylamino)ethyl]-5-hydroxy-2-(piperidin-1-ylmethyl)pyridin-4-one
CID 82218906
5-hydroxy-1-(1-hydroxybutan-2-yl)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyridin-4-one
CID 82218784
5-hydroxy-2-[(2-methylpiperidin-1-yl)methyl]-1-(1-phenylethyl)pyridin-4-one
CID 82218571
5-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)pyridin-4-one
CID 94959515
1-cyclopentyl-2-[(4-ethylpiperazin-1-yl)methyl]-5-hydroxypyridin-4-one
CID 82218423
1-cyclooctyl-5-hydroxy-2-(morpholin-4-ylmethyl)pyridin-4-one
CID 94960120
5-hydroxy-1-(2-hydroxypropyl)-2-(morpholin-4-ylmethyl)pyridin-4-one
CID 82218215
1-[[1-(carboxymethyl)-5-hydroxy-4-oxo-2-pyridinyl]methyl]piperidine-4-carboxylic acid
CID 94959672

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-ylmethyl)-5-hydroxy-4-oxo-1-pyridinyl]propanoic acid?
The IUPAC name of 2-[2-(azepan-1-ylmethyl)-5-hydroxy-4-oxo-1-pyridinyl]propanoic acid (CID 82218070) is 2-[2-(azepan-1-ylmethyl)-5-hydroxy-4-oxo-1-pyridinyl]propanoic acid.
What is the SMILES notation for 2-[2-(azepan-1-ylmethyl)-5-hydroxy-4-oxo-1-pyridinyl]propanoic acid?
The canonical SMILES for 2-[2-(azepan-1-ylmethyl)-5-hydroxy-4-oxo-1-pyridinyl]propanoic acid is CC(C(=O)O)n1cc(O)c(=O)cc1CN1CCCCCC1.
What is the InChIKey of 2-[2-(azepan-1-ylmethyl)-5-hydroxy-4-oxo-1-pyridinyl]propanoic acid?
The InChIKey is GJHBUFIUPQZDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-11(15(20)21)17-10-14(19)13(18)8-12(17)9-16-6-4-2-3-5-7-16/h8,10-11,19H,2-7,9H2,1H3,(H,20,21).
What are the key properties of 2-[2-(azepan-1-ylmethyl)-5-hydroxy-4-oxo-1-pyridinyl]propanoic acid?
2-[2-(azepan-1-ylmethyl)-5-hydroxy-4-oxo-1-pyridinyl]propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-ylmethyl)-5-hydroxy-4-oxo-1-pyridinyl]propanoic acid is sourced from PubChem (CID 82218070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).