(3S)-3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]azepan-2-one

C13H19N3O2 — CID 129379257

IUPAC(3S)-3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]azepan-2-one
SMILESCc1ccc(O)c(CN[C@H]2CCCCNC2=O)n1
InChIInChI=1S/C13H19N3O2/c1-9-5-6-12(17)11(16-9)8-15-10-4-2-3-7-14-13(10)18/h5-6,10,15,17H,2-4,7-8H2,1H3,(H,14,18)/t10-/m0/s1
InChIKeyUEHSRGRZWJTURA-JTQLQIEISA-N
MW249.31 g/mol
LogP0.85
Rot. Bonds3

About (3S)-3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]azepan-2-one

(3S)-3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]azepan-2-one (PubChem CID 129379257) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is (3S)-3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]azepan-2-one.

Molecular Properties

Compound Name(3S)-3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]azepan-2-one
PubChem CID129379257
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name(3S)-3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]azepan-2-one
SMILESCc1ccc(O)c(CN[C@H]2CCCCNC2=O)n1
InChIInChI=1S/C13H19N3O2/c1-9-5-6-12(17)11(16-9)8-15-10-4-2-3-7-14-13(10)18/h5-6,10,15,17H,2-4,7-8H2,1H3,(H,14,18)/t10-/m0/s1
InChIKeyUEHSRGRZWJTURA-JTQLQIEISA-N
XLogP0.85
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(cyclobutylamino)methyl]-6-methylpyridin-3-ol
CID 78950424
3-[(3-methyl-2-pyridinyl)methylamino]piperidin-2-one
CID 112699998
3-[(5-fluoro-2-hydroxyphenyl)methylamino]piperidin-2-one
CID 113356898
3-[(2-methylimidazo[1,2-a]pyridin-3-yl)methylamino]piperidin-2-one
CID 62092301
(3S)-3-(benzylamino)azepan-2-one
CID 40582762
3-[(3-methylthiophen-2-yl)methylamino]azepan-2-one
CID 43426636
2-[[(4-hydroxycyclohexyl)amino]methyl]-6-methylpyridin-3-ol
CID 78928626
3-(pyridin-2-ylmethylamino)azepan-2-one
CID 43199271
4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile
CID 43688015
3-[(1,5-dimethylpyrazol-4-yl)methylamino]azepan-2-one
CID 79578454
3-[(2-ethylphenyl)methylamino]piperidin-2-one
CID 62392646
3-[(3,4-dichlorophenyl)methylamino]azepan-2-one
CID 43687986

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]azepan-2-one?
The IUPAC name of (3S)-3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]azepan-2-one (CID 129379257) is (3S)-3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]azepan-2-one.
What is the SMILES notation for (3S)-3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]azepan-2-one?
The canonical SMILES for (3S)-3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]azepan-2-one is Cc1ccc(O)c(CN[C@H]2CCCCNC2=O)n1.
What is the InChIKey of (3S)-3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]azepan-2-one?
The InChIKey is UEHSRGRZWJTURA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9-5-6-12(17)11(16-9)8-15-10-4-2-3-7-14-13(10)18/h5-6,10,15,17H,2-4,7-8H2,1H3,(H,14,18)/t10-/m0/s1.
What are the key properties of (3S)-3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]azepan-2-one?
(3S)-3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]azepan-2-one has a molecular weight of 249.31 g/mol, XLogP of 0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]azepan-2-one is sourced from PubChem (CID 129379257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).