1,3,5,5-tetramethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one

C21H22N2O — CID 70925498

IUPAC1,3,5,5-tetramethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one
SMILESCN1C(=O)C(C)(c2ccc(C#Cc3ccccc3)cn2)CC1(C)C
InChIInChI=1S/C21H22N2O/c1-20(2)15-21(3,19(24)23(20)4)18-13-12-17(14-22-18)11-10-16-8-6-5-7-9-16/h5-9,12-14H,15H2,1-4H3
InChIKeyIJOUWDDLQVRLMZ-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.38
Rot. Bonds1

About 1,3,5,5-tetramethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one

1,3,5,5-tetramethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one (PubChem CID 70925498) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 1,3,5,5-tetramethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1,3,5,5-tetramethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one
PubChem CID70925498
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name1,3,5,5-tetramethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one
SMILESCN1C(=O)C(C)(c2ccc(C#Cc3ccccc3)cn2)CC1(C)C
InChIInChI=1S/C21H22N2O/c1-20(2)15-21(3,19(24)23(20)4)18-13-12-17(14-22-18)11-10-16-8-6-5-7-9-16/h5-9,12-14H,15H2,1-4H3
InChIKeyIJOUWDDLQVRLMZ-UHFFFAOYSA-N
XLogP3.38
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,3,5,5-tetramethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3,5,5-tetramethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one?
The IUPAC name of 1,3,5,5-tetramethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one (CID 70925498) is 1,3,5,5-tetramethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one.
What is the SMILES notation for 1,3,5,5-tetramethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one?
The canonical SMILES for 1,3,5,5-tetramethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one is CN1C(=O)C(C)(c2ccc(C#Cc3ccccc3)cn2)CC1(C)C.
What is the InChIKey of 1,3,5,5-tetramethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one?
The InChIKey is IJOUWDDLQVRLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c1-20(2)15-21(3,19(24)23(20)4)18-13-12-17(14-22-18)11-10-16-8-6-5-7-9-16/h5-9,12-14H,15H2,1-4H3.
What are the key properties of 1,3,5,5-tetramethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one?
1,3,5,5-tetramethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one has a molecular weight of 318.42 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,5-tetramethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one is sourced from PubChem (CID 70925498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).