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

C26H35NO3 — CID 58481619

IUPAC4-[[1-(cyclopentanecarbonyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(CC3CCN(C(=O)C4CCCC4)CC3)C2=O)c(C)c1
InChIInChI=1S/C26H35NO3/c1-16-12-17(2)23(18(3)13-16)24-22(28)15-21(25(24)29)14-19-8-10-27(11-9-19)26(30)20-6-4-5-7-20/h12-13,19-21,24H,4-11,14-15H2,1-3H3
InChIKeyRUEPYMSJEZEMNI-UHFFFAOYSA-N
MW409.57 g/mol
LogP4.67
Rot. Bonds4

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

4-[[1-(cyclopentanecarbonyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (PubChem CID 58481619) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is 4-[[1-(cyclopentanecarbonyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-[[1-(cyclopentanecarbonyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
PubChem CID58481619
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC Name4-[[1-(cyclopentanecarbonyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(CC3CCN(C(=O)C4CCCC4)CC3)C2=O)c(C)c1
InChIInChI=1S/C26H35NO3/c1-16-12-17(2)23(18(3)13-16)24-22(28)15-21(25(24)29)14-19-8-10-27(11-9-19)26(30)20-6-4-5-7-20/h12-13,19-21,24H,4-11,14-15H2,1-3H3
InChIKeyRUEPYMSJEZEMNI-UHFFFAOYSA-N
XLogP4.67
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-phenyl 4-[[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]methyl]piperidine-1-carbothioate
CID 58481632
4-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 58481494
4-[[1-(3-chloro-2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 58481486
4-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 58481515
2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethylazanium
CID 140707308
4-[2-(3,5-dimethylpiperidin-1-yl)prop-2-enyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 145066495
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone
CID 110803872
azepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 27658984
4-(pyridin-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 66684084
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethanone
CID 110809409
4-[(5-methylfuran-2-yl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 66683885
4-[[(4R,7S)-1,3-dihydroxy-4,5,6,7-tetrahydro-2H-4,7-epoxyisoindol-5-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
CID 123578092

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(cyclopentanecarbonyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The IUPAC name of 4-[[1-(cyclopentanecarbonyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (CID 58481619) is 4-[[1-(cyclopentanecarbonyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-[[1-(cyclopentanecarbonyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-[[1-(cyclopentanecarbonyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is Cc1cc(C)c(C2C(=O)CC(CC3CCN(C(=O)C4CCCC4)CC3)C2=O)c(C)c1.
What is the InChIKey of 4-[[1-(cyclopentanecarbonyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The InChIKey is RUEPYMSJEZEMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO3/c1-16-12-17(2)23(18(3)13-16)24-22(28)15-21(25(24)29)14-19-8-10-27(11-9-19)26(30)20-6-4-5-7-20/h12-13,19-21,24H,4-11,14-15H2,1-3H3.
What are the key properties of 4-[[1-(cyclopentanecarbonyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
4-[[1-(cyclopentanecarbonyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione has a molecular weight of 409.57 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyclopentanecarbonyl)piperidin-4-yl]methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is sourced from PubChem (CID 58481619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).