5-tert-butyl-5-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one

C22H24N2O — CID 141314277

IUPAC5-tert-butyl-5-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one
SMILESCC(C)(C)C1(C)CC(c2ccc(C#Cc3ccccc3)cn2)C(=O)N1
InChIInChI=1S/C22H24N2O/c1-21(2,3)22(4)14-18(20(25)24-22)19-13-12-17(15-23-19)11-10-16-8-6-5-7-9-16/h5-9,12-13,15,18H,14H2,1-4H3,(H,24,25)
InChIKeyITVKQNGXMZNJDA-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.89
Rot. Bonds1

About 5-tert-butyl-5-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one

5-tert-butyl-5-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one (PubChem CID 141314277) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is 5-tert-butyl-5-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-tert-butyl-5-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one
PubChem CID141314277
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name5-tert-butyl-5-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one
SMILESCC(C)(C)C1(C)CC(c2ccc(C#Cc3ccccc3)cn2)C(=O)N1
InChIInChI=1S/C22H24N2O/c1-21(2,3)22(4)14-18(20(25)24-22)19-13-12-17(15-23-19)11-10-16-8-6-5-7-9-16/h5-9,12-13,15,18H,14H2,1-4H3,(H,24,25)
InChIKeyITVKQNGXMZNJDA-UHFFFAOYSA-N
XLogP3.89
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-tert-butyl-5-methylpyrrolidin-3-yl)-5-(2-phenylethynyl)pyridine
CID 141314304
5,5-dimethyl-3-[5-(2-pyrimidin-5-ylethynyl)-2-pyridinyl]pyrrolidin-2-one
CID 141314263
5-(1,1-difluoroethyl)-5-methyl-2-[5-(2-phenylethynyl)-2-pyridinyl]pyrazolidin-3-one
CID 149195244
2-[(1R,3R)-3-ethylcyclohexyl]-5-(2-phenylethynyl)pyridine
CID 67458263
2-(5,5-dimethylpyrrolidin-3-yl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine
CID 141314240
(4S)-4-tert-butyl-3-methyl-1-[5-(2-phenylethynyl)-2-pyridinyl]imidazolidin-2-one
CID 67437318
5,5-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one
CID 53493226
1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
CID 58464032
5,5-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one
CID 53493228
2-(3,3-dimethylpyrazolidin-1-yl)-5-(2-phenylethynyl)pyridine
CID 152538841
(5S)-5-hydroxy-6,6-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one
CID 67437322
(3S)-3-hydroxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one
CID 70925600

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-5-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one?
The IUPAC name of 5-tert-butyl-5-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one (CID 141314277) is 5-tert-butyl-5-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one.
What is the SMILES notation for 5-tert-butyl-5-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one?
The canonical SMILES for 5-tert-butyl-5-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one is CC(C)(C)C1(C)CC(c2ccc(C#Cc3ccccc3)cn2)C(=O)N1.
What is the InChIKey of 5-tert-butyl-5-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one?
The InChIKey is ITVKQNGXMZNJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O/c1-21(2,3)22(4)14-18(20(25)24-22)19-13-12-17(15-23-19)11-10-16-8-6-5-7-9-16/h5-9,12-13,15,18H,14H2,1-4H3,(H,24,25).
What are the key properties of 5-tert-butyl-5-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one?
5-tert-butyl-5-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one has a molecular weight of 332.45 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-5-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one is sourced from PubChem (CID 141314277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).