3-[4-(2-hydroxy-4-methylpentanoyl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one

C18H27N3O4 — CID 134696920

IUPAC3-[4-(2-hydroxy-4-methylpentanoyl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one
SMILESCC(C)CC(O)C(=O)N1CCCN(C(=O)c2cccn(C)c2=O)CC1
InChIInChI=1S/C18H27N3O4/c1-13(2)12-15(22)18(25)21-9-5-8-20(10-11-21)17(24)14-6-4-7-19(3)16(14)23/h4,6-7,13,15,22H,5,8-12H2,1-3H3
InChIKeyQSGVVVLKXSOUKP-UHFFFAOYSA-N
MW349.43 g/mol
LogP0.47
Rot. Bonds4

About 3-[4-(2-hydroxy-4-methylpentanoyl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one

3-[4-(2-hydroxy-4-methylpentanoyl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one (PubChem CID 134696920) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[4-(2-hydroxy-4-methylpentanoyl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name3-[4-(2-hydroxy-4-methylpentanoyl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one
PubChem CID134696920
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name3-[4-(2-hydroxy-4-methylpentanoyl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one
SMILESCC(C)CC(O)C(=O)N1CCCN(C(=O)c2cccn(C)c2=O)CC1
InChIInChI=1S/C18H27N3O4/c1-13(2)12-15(22)18(25)21-9-5-8-20(10-11-21)17(24)14-6-4-7-19(3)16(14)23/h4,6-7,13,15,22H,5,8-12H2,1-3H3
InChIKeyQSGVVVLKXSOUKP-UHFFFAOYSA-N
XLogP0.47
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-ethylpiperazine-1-carbonyl)-1-methylpyridin-2-one
CID 110692777
3-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one
CID 95316272
3-[(3R)-3-hydroxypiperidine-1-carbonyl]-1-methylpyridin-2-one
CID 129470841
(2S)-2-hydroxy-4-methyl-1-pyrrolidin-1-ylpentan-1-one
CID 71425574
3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-methylpyridin-2-one
CID 110692830
3-[4-(1,3-benzoxazol-2-yl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one
CID 138379830
3-[(3R)-3-aminopiperidine-1-carbonyl]-1-methylpyridin-2-one
CID 129493140
3-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]-1-methylpyridin-2-one
CID 56902436
3-(2,2-difluoro-6-azaspiro[2.5]octane-6-carbonyl)-1-methylpyridin-2-one
CID 131702359
1-methyl-3-(9-methyl-2,9-diazaspiro[5.5]undecane-2-carbonyl)pyridin-2-one
CID 155874685
4-(2-hydroxy-4-methylpentanoyl)-1-(2-phenylethyl)piperazin-2-one
CID 91786581
3-[(2R)-2-(aminomethyl)piperidine-1-carbonyl]-1-methylpyridin-2-one
CID 125134550

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxy-4-methylpentanoyl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one?
The IUPAC name of 3-[4-(2-hydroxy-4-methylpentanoyl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one (CID 134696920) is 3-[4-(2-hydroxy-4-methylpentanoyl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one.
What is the SMILES notation for 3-[4-(2-hydroxy-4-methylpentanoyl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one?
The canonical SMILES for 3-[4-(2-hydroxy-4-methylpentanoyl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one is CC(C)CC(O)C(=O)N1CCCN(C(=O)c2cccn(C)c2=O)CC1.
What is the InChIKey of 3-[4-(2-hydroxy-4-methylpentanoyl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one?
The InChIKey is QSGVVVLKXSOUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-13(2)12-15(22)18(25)21-9-5-8-20(10-11-21)17(24)14-6-4-7-19(3)16(14)23/h4,6-7,13,15,22H,5,8-12H2,1-3H3.
What are the key properties of 3-[4-(2-hydroxy-4-methylpentanoyl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one?
3-[4-(2-hydroxy-4-methylpentanoyl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one has a molecular weight of 349.43 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxy-4-methylpentanoyl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one is sourced from PubChem (CID 134696920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).