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

C20H20N2O — CID 70925668

IUPAC1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one
SMILESCN1C(=O)C(c2ccc(C#Cc3ccccc3)cn2)CC1(C)C
InChIInChI=1S/C20H20N2O/c1-20(2)13-17(19(23)22(20)3)18-12-11-16(14-21-18)10-9-15-7-5-4-6-8-15/h4-8,11-12,14,17H,13H2,1-3H3
InChIKeyNDIYWOAWAHAYAD-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.21
Rot. Bonds1

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

1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one (PubChem CID 70925668) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is 1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one
PubChem CID70925668
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one
SMILESCN1C(=O)C(c2ccc(C#Cc3ccccc3)cn2)CC1(C)C
InChIInChI=1S/C20H20N2O/c1-20(2)13-17(19(23)22(20)3)18-12-11-16(14-21-18)10-9-15-7-5-4-6-8-15/h4-8,11-12,14,17H,13H2,1-3H3
InChIKeyNDIYWOAWAHAYAD-UHFFFAOYSA-N
XLogP3.21
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 ≤ 53.21
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 1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one?
The IUPAC name of 1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one (CID 70925668) is 1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one.
What is the SMILES notation for 1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one?
The canonical SMILES for 1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one is CN1C(=O)C(c2ccc(C#Cc3ccccc3)cn2)CC1(C)C.
What is the InChIKey of 1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one?
The InChIKey is NDIYWOAWAHAYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O/c1-20(2)13-17(19(23)22(20)3)18-12-11-16(14-21-18)10-9-15-7-5-4-6-8-15/h4-8,11-12,14,17H,13H2,1-3H3.
What are the key properties of 1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one?
1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one has a molecular weight of 304.39 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one is sourced from PubChem (CID 70925668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).