2-[2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-4-oxo-1-pyridinyl]acetic acid

C15H22N2O4 — CID 82217216

IUPAC2-[2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-4-oxo-1-pyridinyl]acetic acid
SMILESCc1cc(=O)c(O)c(CN2CCCCCC2)n1CC(=O)O
InChIInChI=1S/C15H22N2O4/c1-11-8-13(18)15(21)12(17(11)10-14(19)20)9-16-6-4-2-3-5-7-16/h8,21H,2-7,9-10H2,1H3,(H,19,20)
InChIKeyVGPPPXCLGLMGJO-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.32
Rot. Bonds4

About 2-[2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-4-oxo-1-pyridinyl]acetic acid

2-[2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-4-oxo-1-pyridinyl]acetic acid (PubChem CID 82217216) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-4-oxo-1-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-4-oxo-1-pyridinyl]acetic acid
PubChem CID82217216
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-[2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-4-oxo-1-pyridinyl]acetic acid
SMILESCc1cc(=O)c(O)c(CN2CCCCCC2)n1CC(=O)O
InChIInChI=1S/C15H22N2O4/c1-11-8-13(18)15(21)12(17(11)10-14(19)20)9-16-6-4-2-3-5-7-16/h8,21H,2-7,9-10H2,1H3,(H,19,20)
InChIKeyVGPPPXCLGLMGJO-UHFFFAOYSA-N
XLogP1.32
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 ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-4-oxo-1-pyridinyl]acetic acid?
The IUPAC name of 2-[2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-4-oxo-1-pyridinyl]acetic acid (CID 82217216) is 2-[2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-4-oxo-1-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-4-oxo-1-pyridinyl]acetic acid?
The canonical SMILES for 2-[2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-4-oxo-1-pyridinyl]acetic acid is Cc1cc(=O)c(O)c(CN2CCCCCC2)n1CC(=O)O.
What is the InChIKey of 2-[2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-4-oxo-1-pyridinyl]acetic acid?
The InChIKey is VGPPPXCLGLMGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-11-8-13(18)15(21)12(17(11)10-14(19)20)9-16-6-4-2-3-5-7-16/h8,21H,2-7,9-10H2,1H3,(H,19,20).
What are the key properties of 2-[2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-4-oxo-1-pyridinyl]acetic acid?
2-[2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-4-oxo-1-pyridinyl]acetic acid has a molecular weight of 294.35 g/mol, XLogP of 1.32, 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)-3-hydroxy-6-methyl-4-oxo-1-pyridinyl]acetic acid is sourced from PubChem (CID 82217216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).