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

C20H20N2O2 — CID 70925600

IUPAC(3S)-3-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/t20-/m0/s1
InChIKeySYERUNLOOWZXMI-FQEVSTJZSA-N
MW320.39 g/mol
LogP2.31
Rot. Bonds1

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

(3S)-3-hydroxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one (PubChem CID 70925600) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is (3S)-3-hydroxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one
PubChem CID70925600
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name(3S)-3-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/t20-/m0/s1
InChIKeySYERUNLOOWZXMI-FQEVSTJZSA-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'}

Analyze (3S)-3-hydroxy-1,5,5-trimethyl-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

Related Compounds

3-hydroxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one
CID 70925599
3-amino-3-[5-[2-(2-chloro-4-pyridinyl)ethynyl]-2-pyridinyl]-1,5,5-trimethylpyrrolidin-2-one
CID 147654612
5,5-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one
CID 53493226
5,5-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one
CID 53493228
(5S)-5-hydroxy-6,6-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one
CID 67437322
2-[3-hydroxy-3-methyl-1-[4-(2-phenylethynyl)phenyl]cyclobutyl]isoindole-1,3-dione
CID 58034441
2-benzyl-1,5,5-trimethyl-2-[5-(2-phenylethynyl)pyrimidin-2-yl]pyrrolidin-3-one
CID 172787270
(4S)-4-tert-butyl-3-methyl-1-[5-(2-phenylethynyl)-2-pyridinyl]imidazolidin-2-one
CID 67437318
1-[5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one;1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-3,4,4-trimethylimidazolidin-2-one
CID 159333721
1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
CID 58464032
(3aR,6aS)-1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
CID 58464137
(5-bromo-2-pyridinyl)-(4-hydroxy-2,2-dimethylpiperidin-1-yl)methanone;(4-hydroxy-2,2-dimethylpiperidin-1-yl)-[5-(2-phenylethynyl)-2-pyridinyl]methanone
CID 70981153

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-hydroxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one (CID 70925600) is (3S)-3-hydroxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-hydroxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-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 (3S)-3-hydroxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one?
The InChIKey is SYERUNLOOWZXMI-FQEVSTJZSA-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/t20-/m0/s1.
What are the key properties of (3S)-3-hydroxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one?
(3S)-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 (3S)-3-hydroxy-1,5,5-trimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one is sourced from PubChem (CID 70925600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).