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

C21H22N2O2 — CID 70925751

IUPAC3-methoxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one
SMILESCOC1(c2ccc(C#Cc3ccccc3)cn2)CC(C)(C)N(C)C1=O
InChIInChI=1S/C21H22N2O2/c1-20(2)15-21(25-4,19(24)23(20)3)18-13-12-17(14-22-18)11-10-16-8-6-5-7-9-16/h5-9,12-14H,15H2,1-4H3
InChIKeyZRFISPQYTJPJAY-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.96
Rot. Bonds2

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

3-methoxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one (PubChem CID 70925751) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-methoxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-methoxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one
PubChem CID70925751
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name3-methoxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one
SMILESCOC1(c2ccc(C#Cc3ccccc3)cn2)CC(C)(C)N(C)C1=O
InChIInChI=1S/C21H22N2O2/c1-20(2)15-21(25-4,19(24)23(20)3)18-13-12-17(14-22-18)11-10-16-8-6-5-7-9-16/h5-9,12-14H,15H2,1-4H3
InChIKeyZRFISPQYTJPJAY-UHFFFAOYSA-N
XLogP2.96
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-methoxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one?
The IUPAC name of 3-methoxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one (CID 70925751) is 3-methoxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one.
What is the SMILES notation for 3-methoxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one?
The canonical SMILES for 3-methoxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one is COC1(c2ccc(C#Cc3ccccc3)cn2)CC(C)(C)N(C)C1=O.
What is the InChIKey of 3-methoxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one?
The InChIKey is ZRFISPQYTJPJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-20(2)15-21(25-4,19(24)23(20)3)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 3-methoxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one?
3-methoxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one has a molecular weight of 334.42 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one is sourced from PubChem (CID 70925751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).