5,5-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one

C20H20N2O — CID 53493228

IUPAC5,5-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one
SMILESCC1(C)CCC(=O)N(c2ccc(C#Cc3ccccc3)cn2)C1
InChIInChI=1S/C20H20N2O/c1-20(2)13-12-19(23)22(15-20)18-11-10-17(14-21-18)9-8-16-6-4-3-5-7-16/h3-7,10-11,14H,12-13,15H2,1-2H3
InChIKeyREXQQZHWUKJAGZ-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.63
Rot. Bonds1

About 5,5-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one

5,5-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one (PubChem CID 53493228) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is 5,5-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one.

Molecular Properties

Compound Name5,5-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one
PubChem CID53493228
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name5,5-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one
SMILESCC1(C)CCC(=O)N(c2ccc(C#Cc3ccccc3)cn2)C1
InChIInChI=1S/C20H20N2O/c1-20(2)13-12-19(23)22(15-20)18-11-10-17(14-21-18)9-8-16-6-4-3-5-7-16/h3-7,10-11,14H,12-13,15H2,1-2H3
InChIKeyREXQQZHWUKJAGZ-UHFFFAOYSA-N
XLogP3.63
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one?
The IUPAC name of 5,5-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one (CID 53493228) is 5,5-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one.
What is the SMILES notation for 5,5-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one?
The canonical SMILES for 5,5-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one is CC1(C)CCC(=O)N(c2ccc(C#Cc3ccccc3)cn2)C1.
What is the InChIKey of 5,5-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one?
The InChIKey is REXQQZHWUKJAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O/c1-20(2)13-12-19(23)22(15-20)18-11-10-17(14-21-18)9-8-16-6-4-3-5-7-16/h3-7,10-11,14H,12-13,15H2,1-2H3.
What are the key properties of 5,5-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one?
5,5-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one has a molecular weight of 304.39 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one is sourced from PubChem (CID 53493228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).