3-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one

C17H27N3O3 — CID 95316272

IUPAC3-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one
SMILESCn1cccc(C(=O)N2CCN(C[C@@H](O)C(C)(C)C)CC2)c1=O
InChIInChI=1S/C17H27N3O3/c1-17(2,3)14(21)12-19-8-10-20(11-9-19)16(23)13-6-5-7-18(4)15(13)22/h5-7,14,21H,8-12H2,1-4H3/t14-/m1/s1
InChIKeyDRPVPUBMGURQKT-CQSZACIVSA-N
MW321.42 g/mol
LogP0.55
Rot. Bonds3

About 3-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one

3-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one (PubChem CID 95316272) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name3-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one
PubChem CID95316272
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name3-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one
SMILESCn1cccc(C(=O)N2CCN(C[C@@H](O)C(C)(C)C)CC2)c1=O
InChIInChI=1S/C17H27N3O3/c1-17(2,3)14(21)12-19-8-10-20(11-9-19)16(23)13-6-5-7-18(4)15(13)22/h5-7,14,21H,8-12H2,1-4H3/t14-/m1/s1
InChIKeyDRPVPUBMGURQKT-CQSZACIVSA-N
XLogP0.55
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.55
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
4-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one
CID 95602171
[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 95325642
3-[4-(2-hydroxy-4-methylpentanoyl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one
CID 134696920
furan-2-yl-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]methanone
CID 95344609
3-(2,2-difluoro-6-azaspiro[2.5]octane-6-carbonyl)-1-methylpyridin-2-one
CID 131702359
3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-methylpyridin-2-one
CID 110692830
(2-ethoxyphenyl)-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]methanone
CID 75507486
[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 95345252
(6-fluoro-1H-benzimidazol-4-yl)-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]methanone
CID 95345286
[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 95342710
3-[(3R)-3-hydroxypiperidine-1-carbonyl]-1-methylpyridin-2-one
CID 129470841

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one?
The IUPAC name of 3-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one (CID 95316272) is 3-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one.
What is the SMILES notation for 3-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one?
The canonical SMILES for 3-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one is Cn1cccc(C(=O)N2CCN(C[C@@H](O)C(C)(C)C)CC2)c1=O.
What is the InChIKey of 3-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one?
The InChIKey is DRPVPUBMGURQKT-CQSZACIVSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-17(2,3)14(21)12-19-8-10-20(11-9-19)16(23)13-6-5-7-18(4)15(13)22/h5-7,14,21H,8-12H2,1-4H3/t14-/m1/s1.
What are the key properties of 3-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one?
3-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one has a molecular weight of 321.42 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one is sourced from PubChem (CID 95316272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).