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

C17H27N3O3 — CID 95602171

IUPAC4-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one
SMILESCn1ccc(C(=O)N2CCN(C[C@@H](O)C(C)(C)C)CC2)cc1=O
InChIInChI=1S/C17H27N3O3/c1-17(2,3)14(21)12-19-7-9-20(10-8-19)16(23)13-5-6-18(4)15(22)11-13/h5-6,11,14,21H,7-10,12H2,1-4H3/t14-/m1/s1
InChIKeyFUCPYXASKFCIDA-CQSZACIVSA-N
MW321.42 g/mol
LogP0.55
Rot. Bonds3

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

4-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one (PubChem CID 95602171) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one
PubChem CID95602171
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name4-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one
SMILESCn1ccc(C(=O)N2CCN(C[C@@H](O)C(C)(C)C)CC2)cc1=O
InChIInChI=1S/C17H27N3O3/c1-17(2,3)14(21)12-19-7-9-20(10-8-19)16(23)13-5-6-18(4)15(22)11-13/h5-6,11,14,21H,7-10,12H2,1-4H3/t14-/m1/s1
InChIKeyFUCPYXASKFCIDA-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

4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-1-methylpyridin-2-one
CID 75460696
3-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one
CID 95316272
2-[4-(1-methyl-2-oxopyridine-4-carbonyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 55574349
1-methyl-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyridin-2-one
CID 35706233
[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 95342710
1-methyl-4-[4-(methylamino)piperidine-1-carbonyl]pyridin-2-one
CID 113263745
4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 79411364
furan-2-yl-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]methanone
CID 95344609
[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 95345252
1-methyl-4-[4-[(3-nitrophenyl)methyl]piperazine-1-carbonyl]pyridin-2-one
CID 48733231
4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-1-methylpyridin-2-one
CID 35678508
2-[1-(1-methyl-2-oxopyridine-4-carbonyl)azetidin-3-yl]acetic acid
CID 64605969

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one (CID 95602171) is 4-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one is Cn1ccc(C(=O)N2CCN(C[C@@H](O)C(C)(C)C)CC2)cc1=O.
What is the InChIKey of 4-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one?
The InChIKey is FUCPYXASKFCIDA-CQSZACIVSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-17(2,3)14(21)12-19-7-9-20(10-8-19)16(23)13-5-6-18(4)15(22)11-13/h5-6,11,14,21H,7-10,12H2,1-4H3/t14-/m1/s1.
What are the key properties of 4-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one?
4-[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 4-[4-[(2S)-2-hydroxy-3,3-dimethylbutyl]piperazine-1-carbonyl]-1-methylpyridin-2-one is sourced from PubChem (CID 95602171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).