2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-1-propylpyridin-4-one

C16H26N2O2 — CID 82217259

IUPAC2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-1-propylpyridin-4-one
SMILESCCCn1c(C)cc(=O)c(O)c1CN1CCCCCC1
InChIInChI=1S/C16H26N2O2/c1-3-8-18-13(2)11-15(19)16(20)14(18)12-17-9-6-4-5-7-10-17/h11,20H,3-10,12H2,1-2H3
InChIKeyHUQDFVNLDRKNCC-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.65
Rot. Bonds4

About 2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-1-propylpyridin-4-one

2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-1-propylpyridin-4-one (PubChem CID 82217259) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-1-propylpyridin-4-one.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-1-propylpyridin-4-one
PubChem CID82217259
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-1-propylpyridin-4-one
SMILESCCCn1c(C)cc(=O)c(O)c1CN1CCCCCC1
InChIInChI=1S/C16H26N2O2/c1-3-8-18-13(2)11-15(19)16(20)14(18)12-17-9-6-4-5-7-10-17/h11,20H,3-10,12H2,1-2H3
InChIKeyHUQDFVNLDRKNCC-UHFFFAOYSA-N
XLogP2.65
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-1-propylpyridin-4-one?
The IUPAC name of 2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-1-propylpyridin-4-one (CID 82217259) is 2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-1-propylpyridin-4-one.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-1-propylpyridin-4-one?
The canonical SMILES for 2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-1-propylpyridin-4-one is CCCn1c(C)cc(=O)c(O)c1CN1CCCCCC1.
What is the InChIKey of 2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-1-propylpyridin-4-one?
The InChIKey is HUQDFVNLDRKNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-3-8-18-13(2)11-15(19)16(20)14(18)12-17-9-6-4-5-7-10-17/h11,20H,3-10,12H2,1-2H3.
What are the key properties of 2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-1-propylpyridin-4-one?
2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-1-propylpyridin-4-one has a molecular weight of 278.40 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-1-propylpyridin-4-one is sourced from PubChem (CID 82217259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).