4-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

C23H33NO4S — CID 58481515

IUPAC4-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(CC3CCN(S(=O)(=O)C(C)C)CC3)C2=O)c(C)c1
InChIInChI=1S/C23H33NO4S/c1-14(2)29(27,28)24-8-6-18(7-9-24)12-19-13-20(25)22(23(19)26)21-16(4)10-15(3)11-17(21)5/h10-11,14,18-19,22H,6-9,12-13H2,1-5H3
InChIKeyUPXJQOJROZVOAM-UHFFFAOYSA-N
MW419.59 g/mol
LogP3.69
Rot. Bonds5

About 4-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

4-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (PubChem CID 58481515) has the molecular formula C23H33NO4S and a molecular weight of 419.59 g/mol. Its IUPAC name is 4-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
PubChem CID58481515
Molecular FormulaC23H33NO4S
Molecular Weight419.59 g/mol
Exact Mass419.21
IUPAC Name4-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(CC3CCN(S(=O)(=O)C(C)C)CC3)C2=O)c(C)c1
InChIInChI=1S/C23H33NO4S/c1-14(2)29(27,28)24-8-6-18(7-9-24)12-19-13-20(25)22(23(19)26)21-16(4)10-15(3)11-17(21)5/h10-11,14,18-19,22H,6-9,12-13H2,1-5H3
InChIKeyUPXJQOJROZVOAM-UHFFFAOYSA-N
XLogP3.69
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 58481494
4-[[1-(cyclopentanecarbonyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 58481619
S-phenyl 4-[[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]piperidine-1-carbothioate
CID 58481632
4-[[1-(3-chloro-2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 58481486
2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethylazanium
CID 140707308
4-but-2-ynyl-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 121322571
5-(oxan-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
CID 91158954
4-(pyridin-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 66684084
N-tert-butyl-2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]acetamide
CID 130362650
4-[(4-methyl-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 66683898
4-[[4-(1-hydroxyethyl)-2-pyridinyl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 66683515
4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 66683926

Frequently Asked Questions

What is the IUPAC name of 4-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The IUPAC name of 4-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (CID 58481515) is 4-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is Cc1cc(C)c(C2C(=O)CC(CC3CCN(S(=O)(=O)C(C)C)CC3)C2=O)c(C)c1.
What is the InChIKey of 4-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The InChIKey is UPXJQOJROZVOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO4S/c1-14(2)29(27,28)24-8-6-18(7-9-24)12-19-13-20(25)22(23(19)26)21-16(4)10-15(3)11-17(21)5/h10-11,14,18-19,22H,6-9,12-13H2,1-5H3.
What are the key properties of 4-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
4-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione has a molecular weight of 419.59 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is sourced from PubChem (CID 58481515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).