3-[2-(4-acetylpiperazine-1-carbonyl)-5-tert-butyl-4-methoxyphenyl]-1H-pyridin-2-one

C23H29N3O4 — CID 46195906

IUPAC3-[2-(4-acetylpiperazine-1-carbonyl)-5-tert-butyl-4-methoxyphenyl]-1H-pyridin-2-one
SMILESCOc1cc(C(=O)N2CCN(C(C)=O)CC2)c(-c2ccc[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C23H29N3O4/c1-15(27)25-9-11-26(12-10-25)22(29)18-14-20(30-5)19(23(2,3)4)13-17(18)16-7-6-8-24-21(16)28/h6-8,13-14H,9-12H2,1-5H3,(H,24,28)
InChIKeyTYQMHWRFYLZEAE-UHFFFAOYSA-N
MW411.50 g/mol
LogP2.65
Rot. Bonds3

About 3-[2-(4-acetylpiperazine-1-carbonyl)-5-tert-butyl-4-methoxyphenyl]-1H-pyridin-2-one

3-[2-(4-acetylpiperazine-1-carbonyl)-5-tert-butyl-4-methoxyphenyl]-1H-pyridin-2-one (PubChem CID 46195906) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 3-[2-(4-acetylpiperazine-1-carbonyl)-5-tert-butyl-4-methoxyphenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[2-(4-acetylpiperazine-1-carbonyl)-5-tert-butyl-4-methoxyphenyl]-1H-pyridin-2-one
PubChem CID46195906
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name3-[2-(4-acetylpiperazine-1-carbonyl)-5-tert-butyl-4-methoxyphenyl]-1H-pyridin-2-one
SMILESCOc1cc(C(=O)N2CCN(C(C)=O)CC2)c(-c2ccc[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C23H29N3O4/c1-15(27)25-9-11-26(12-10-25)22(29)18-14-20(30-5)19(23(2,3)4)13-17(18)16-7-6-8-24-21(16)28/h6-8,13-14H,9-12H2,1-5H3,(H,24,28)
InChIKeyTYQMHWRFYLZEAE-UHFFFAOYSA-N
XLogP2.65
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(5-tert-butyl-4-methoxy-2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110761833
[4-(5-tert-butyl-2-methoxybenzoyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110815091
1-[4-(5-tert-butyl-2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 110761321
1-[4-tert-butyl-5-methoxy-2-(2-oxo-1H-pyridin-3-yl)phenyl]butane-2-sulfonamide
CID 91089135
1-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 78988680
N-[[4-tert-butyl-5-methoxy-2-(2-oxo-1H-pyridin-3-yl)phenyl]methyl]-N-(cyclobutylmethyl)propane-2-sulfonamide
CID 46194093
3-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)-1H-pyridin-2-one
CID 135091727
1-[7-tert-butyl-5-(2-oxo-1H-pyridin-3-yl)-1-benzofuran-3-carbonyl]-4-hydroxypiperidine-4-carboxamide
CID 45138654
(5-tert-butyl-2-methoxyphenyl)-pyrrolidin-1-ylmethanone
CID 50882718
1-[4-(4,5-dimethoxy-2-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110805556
(2,4-dimethoxyphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816641
3-[4-(2-methyl-2-phenylpropanoyl)piperazine-1-carbonyl]-1H-pyridin-2-one
CID 38454222

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-acetylpiperazine-1-carbonyl)-5-tert-butyl-4-methoxyphenyl]-1H-pyridin-2-one?
The IUPAC name of 3-[2-(4-acetylpiperazine-1-carbonyl)-5-tert-butyl-4-methoxyphenyl]-1H-pyridin-2-one (CID 46195906) is 3-[2-(4-acetylpiperazine-1-carbonyl)-5-tert-butyl-4-methoxyphenyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[2-(4-acetylpiperazine-1-carbonyl)-5-tert-butyl-4-methoxyphenyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[2-(4-acetylpiperazine-1-carbonyl)-5-tert-butyl-4-methoxyphenyl]-1H-pyridin-2-one is COc1cc(C(=O)N2CCN(C(C)=O)CC2)c(-c2ccc[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of 3-[2-(4-acetylpiperazine-1-carbonyl)-5-tert-butyl-4-methoxyphenyl]-1H-pyridin-2-one?
The InChIKey is TYQMHWRFYLZEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-15(27)25-9-11-26(12-10-25)22(29)18-14-20(30-5)19(23(2,3)4)13-17(18)16-7-6-8-24-21(16)28/h6-8,13-14H,9-12H2,1-5H3,(H,24,28).
What are the key properties of 3-[2-(4-acetylpiperazine-1-carbonyl)-5-tert-butyl-4-methoxyphenyl]-1H-pyridin-2-one?
3-[2-(4-acetylpiperazine-1-carbonyl)-5-tert-butyl-4-methoxyphenyl]-1H-pyridin-2-one has a molecular weight of 411.50 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-acetylpiperazine-1-carbonyl)-5-tert-butyl-4-methoxyphenyl]-1H-pyridin-2-one is sourced from PubChem (CID 46195906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).