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

C16H26N2O2 — CID 82217415

IUPAC2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-1-propan-2-ylpyridin-4-one
SMILESCc1cc(=O)c(O)c(CN2CCCCCC2)n1C(C)C
InChIInChI=1S/C16H26N2O2/c1-12(2)18-13(3)10-15(19)16(20)14(18)11-17-8-6-4-5-7-9-17/h10,12,20H,4-9,11H2,1-3H3
InChIKeyDFNWKKQKZLRPDW-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.82
Rot. Bonds3

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

2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-1-propan-2-ylpyridin-4-one (PubChem CID 82217415) 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-propan-2-ylpyridin-4-one.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-1-propan-2-ylpyridin-4-one
PubChem CID82217415
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-1-propan-2-ylpyridin-4-one
SMILESCc1cc(=O)c(O)c(CN2CCCCCC2)n1C(C)C
InChIInChI=1S/C16H26N2O2/c1-12(2)18-13(3)10-15(19)16(20)14(18)11-17-8-6-4-5-7-9-17/h10,12,20H,4-9,11H2,1-3H3
InChIKeyDFNWKKQKZLRPDW-UHFFFAOYSA-N
XLogP2.82
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-6-(hydroxymethyl)-1-propan-2-yl-2-(pyrrolidin-1-ylmethyl)pyridin-4-one
CID 82217431
3-hydroxy-2-[[2-hydroxyethyl(methyl)amino]methyl]-6-methyl-1-propan-2-ylpyridin-4-one
CID 82217447
3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-6-methyl-2-(piperidin-1-ylmethyl)pyridin-4-one
CID 94959152
3-hydroxy-6-methyl-1-(2-phenylethyl)-2-(pyrrolidin-1-ylmethyl)pyridin-4-one
CID 94959025
1-cyclopentyl-3-hydroxy-6-methyl-2-[(4-methylpiperidin-1-yl)methyl]pyridin-4-one
CID 82217601
1-butyl-3-hydroxy-6-(hydroxymethyl)-2-(piperidin-1-ylmethyl)pyridin-4-one
CID 82217385
2-(azepan-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110654057
3-hydroxy-6-(hydroxymethyl)-1-(2-methoxyethyl)-2-(piperidin-1-ylmethyl)pyridin-4-one
CID 82217685
1-cyclopentyl-3-hydroxy-6-(hydroxymethyl)-2-(piperidin-1-ylmethyl)pyridin-4-one
CID 94959006
2-(azepan-1-ylmethyl)-3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-4-one
CID 94958490
1-butan-2-yl-3-hydroxy-6-(hydroxymethyl)-2-(morpholin-4-ylmethyl)pyridin-4-one
CID 82217135
3-hydroxy-1-(2-hydroxyethyl)-6-methyl-2-[(4-methylpiperidin-1-yl)methyl]pyridin-4-one
CID 82217153

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-1-propan-2-ylpyridin-4-one?
The IUPAC name of 2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-1-propan-2-ylpyridin-4-one (CID 82217415) is 2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-1-propan-2-ylpyridin-4-one.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-1-propan-2-ylpyridin-4-one?
The canonical SMILES for 2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-1-propan-2-ylpyridin-4-one is Cc1cc(=O)c(O)c(CN2CCCCCC2)n1C(C)C.
What is the InChIKey of 2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-1-propan-2-ylpyridin-4-one?
The InChIKey is DFNWKKQKZLRPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-12(2)18-13(3)10-15(19)16(20)14(18)11-17-8-6-4-5-7-9-17/h10,12,20H,4-9,11H2,1-3H3.
What are the key properties of 2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-1-propan-2-ylpyridin-4-one?
2-(azepan-1-ylmethyl)-3-hydroxy-6-methyl-1-propan-2-ylpyridin-4-one has a molecular weight of 278.40 g/mol, XLogP of 2.82, 3 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-propan-2-ylpyridin-4-one is sourced from PubChem (CID 82217415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).