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

C20H20N2O2 — CID 70925599

IUPAC3-hydroxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one
SMILESCN1C(=O)C(O)(c2ccc(C#Cc3ccccc3)cn2)CC1(C)C
InChIInChI=1S/C20H20N2O2/c1-19(2)14-20(24,18(23)22(19)3)17-12-11-16(13-21-17)10-9-15-7-5-4-6-8-15/h4-8,11-13,24H,14H2,1-3H3
InChIKeySYERUNLOOWZXMI-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.31
Rot. Bonds1

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

3-hydroxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one (PubChem CID 70925599) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-hydroxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-hydroxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one
PubChem CID70925599
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name3-hydroxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one
SMILESCN1C(=O)C(O)(c2ccc(C#Cc3ccccc3)cn2)CC1(C)C
InChIInChI=1S/C20H20N2O2/c1-19(2)14-20(24,18(23)22(19)3)17-12-11-16(13-21-17)10-9-15-7-5-4-6-8-15/h4-8,11-13,24H,14H2,1-3H3
InChIKeySYERUNLOOWZXMI-UHFFFAOYSA-N
XLogP2.31
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
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-hydroxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one?
The IUPAC name of 3-hydroxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one (CID 70925599) is 3-hydroxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one.
What is the SMILES notation for 3-hydroxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one?
The canonical SMILES for 3-hydroxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one is CN1C(=O)C(O)(c2ccc(C#Cc3ccccc3)cn2)CC1(C)C.
What is the InChIKey of 3-hydroxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one?
The InChIKey is SYERUNLOOWZXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-19(2)14-20(24,18(23)22(19)3)17-12-11-16(13-21-17)10-9-15-7-5-4-6-8-15/h4-8,11-13,24H,14H2,1-3H3.
What are the key properties of 3-hydroxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one?
3-hydroxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one has a molecular weight of 320.39 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one is sourced from PubChem (CID 70925599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).