1-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-4,4-dimethylpyrrolidin-2-one

C18H16ClN3O — CID 53493627

IUPAC1-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-4,4-dimethylpyrrolidin-2-one
SMILESCC1(C)CC(=O)N(c2ccc(C#Cc3cncc(Cl)c3)cn2)C1
InChIInChI=1S/C18H16ClN3O/c1-18(2)8-17(23)22(12-18)16-6-5-13(10-21-16)3-4-14-7-15(19)11-20-9-14/h5-7,9-11H,8,12H2,1-2H3
InChIKeyOUXLOGALIIPJOL-UHFFFAOYSA-N
MW325.80 g/mol
LogP3.29
Rot. Bonds1

About 1-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-4,4-dimethylpyrrolidin-2-one

1-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-4,4-dimethylpyrrolidin-2-one (PubChem CID 53493627) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is 1-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-4,4-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-4,4-dimethylpyrrolidin-2-one
PubChem CID53493627
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC Name1-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-4,4-dimethylpyrrolidin-2-one
SMILESCC1(C)CC(=O)N(c2ccc(C#Cc3cncc(Cl)c3)cn2)C1
InChIInChI=1S/C18H16ClN3O/c1-18(2)8-17(23)22(12-18)16-6-5-13(10-21-16)3-4-14-7-15(19)11-20-9-14/h5-7,9-11H,8,12H2,1-2H3
InChIKeyOUXLOGALIIPJOL-UHFFFAOYSA-N
XLogP3.29
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-4,4-dimethylpyrrolidin-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-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-4,4-dimethylpyrrolidin-2-one?
The IUPAC name of 1-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-4,4-dimethylpyrrolidin-2-one (CID 53493627) is 1-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-4,4-dimethylpyrrolidin-2-one.
What is the SMILES notation for 1-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-4,4-dimethylpyrrolidin-2-one?
The canonical SMILES for 1-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-4,4-dimethylpyrrolidin-2-one is CC1(C)CC(=O)N(c2ccc(C#Cc3cncc(Cl)c3)cn2)C1.
What is the InChIKey of 1-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-4,4-dimethylpyrrolidin-2-one?
The InChIKey is OUXLOGALIIPJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O/c1-18(2)8-17(23)22(12-18)16-6-5-13(10-21-16)3-4-14-7-15(19)11-20-9-14/h5-7,9-11H,8,12H2,1-2H3.
What are the key properties of 1-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-4,4-dimethylpyrrolidin-2-one?
1-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-4,4-dimethylpyrrolidin-2-one has a molecular weight of 325.80 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(5-chloro-3-pyridinyl)ethynyl]-2-pyridinyl]-4,4-dimethylpyrrolidin-2-one is sourced from PubChem (CID 53493627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).