4-(pyridin-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

C20H21NO2 — CID 66684084

IUPAC4-(pyridin-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(Cc3ccncc3)C2=O)c(C)c1
InChIInChI=1S/C20H21NO2/c1-12-8-13(2)18(14(3)9-12)19-17(22)11-16(20(19)23)10-15-4-6-21-7-5-15/h4-9,16,19H,10-11H2,1-3H3
InChIKeyRVIZKIWLKJHXPS-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.49
Rot. Bonds3

About 4-(pyridin-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

4-(pyridin-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (PubChem CID 66684084) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-(pyridin-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-(pyridin-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
PubChem CID66684084
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name4-(pyridin-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(Cc3ccncc3)C2=O)c(C)c1
InChIInChI=1S/C20H21NO2/c1-12-8-13(2)18(14(3)9-12)19-17(22)11-16(20(19)23)10-15-4-6-21-7-5-15/h4-9,16,19H,10-11H2,1-3H3
InChIKeyRVIZKIWLKJHXPS-UHFFFAOYSA-N
XLogP3.49
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.49
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

17-(3-Pyridinyl)androsta-4,16-dien-3-one
CID 196941
2-(Pyridin-2-yl)-1H-indene-1,3(2H)-dione
CID 238065
Prt-4165
CID 207893
(8s,11r,13s,14s,16s,17s)-17-Cyclopropylcarbonyl-16-Ethenyl-13-Methyl-11-(4-Pyridin-3-Ylphenyl)-2,6,7,8,11,12,14,15,16,17-Decahydro-1h-Cyclopenta[a]phenanthren-3-One
CID 11555183
(5S,10S,13S)-10,13-Dimethyl-17-pyridin-3-yl-1,2,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-cyclopenta[a]phenanthren-3-one
CID 44461241
2-(3-Pyridylmethylene)-1-indanone
CID 5476631
5-Pyridin-3-yl-2,3-dihydro-1H-inden-1-one
CID 18407230
(11beta,16alpha,17beta)-17-Cyclopropylcarbon-yl-16-methyl-11-[4-(3-pyridinyl)phenyl]estra-4,9-dien-3-one
CID 11306419
(8S,11R,13S,14S,16R,17S)-17-(cyclopropanecarbonyl)-16-ethyl-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 44451409
(8S,11R,13S,14S,17S)-17-(cyclopropanecarbonyl)-13,17-dimethyl-11-(4-pyridin-3-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 44451463
(8S,11R,13S,14S,17S)-17-(cyclopropanecarbonyl)-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 44451475
1,5-Diphenyl-3-(pyridin-4-yl)pentane-1,5-dione
CID 219448

Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The IUPAC name of 4-(pyridin-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (CID 66684084) is 4-(pyridin-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-(pyridin-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-(pyridin-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is Cc1cc(C)c(C2C(=O)CC(Cc3ccncc3)C2=O)c(C)c1.
What is the InChIKey of 4-(pyridin-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The InChIKey is RVIZKIWLKJHXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-12-8-13(2)18(14(3)9-12)19-17(22)11-16(20(19)23)10-15-4-6-21-7-5-15/h4-9,16,19H,10-11H2,1-3H3.
What are the key properties of 4-(pyridin-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
4-(pyridin-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione has a molecular weight of 307.39 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-4-ylmethyl)-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is sourced from PubChem (CID 66684084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).