3-hydroxy-4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one

C19H18N2O2 — CID 58464054

IUPAC3-hydroxy-4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one
SMILESCC1(C)CN(c2ccc(C#Cc3ccccc3)cn2)C(=O)C1O
InChIInChI=1S/C19H18N2O2/c1-19(2)13-21(18(23)17(19)22)16-11-10-15(12-20-16)9-8-14-6-4-3-5-7-14/h3-7,10-12,17,22H,13H2,1-2H3
InChIKeyAJGDMXXEZHXEQN-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.22
Rot. Bonds1

About 3-hydroxy-4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one

3-hydroxy-4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one (PubChem CID 58464054) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 3-hydroxy-4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-hydroxy-4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one
PubChem CID58464054
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name3-hydroxy-4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one
SMILESCC1(C)CN(c2ccc(C#Cc3ccccc3)cn2)C(=O)C1O
InChIInChI=1S/C19H18N2O2/c1-19(2)13-21(18(23)17(19)22)16-11-10-15(12-20-16)9-8-14-6-4-3-5-7-14/h3-7,10-12,17,22H,13H2,1-2H3
InChIKeyAJGDMXXEZHXEQN-UHFFFAOYSA-N
XLogP2.22
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.22
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-4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one?
The IUPAC name of 3-hydroxy-4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one (CID 58464054) is 3-hydroxy-4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one.
What is the SMILES notation for 3-hydroxy-4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one?
The canonical SMILES for 3-hydroxy-4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one is CC1(C)CN(c2ccc(C#Cc3ccccc3)cn2)C(=O)C1O.
What is the InChIKey of 3-hydroxy-4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one?
The InChIKey is AJGDMXXEZHXEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-19(2)13-21(18(23)17(19)22)16-11-10-15(12-20-16)9-8-14-6-4-3-5-7-14/h3-7,10-12,17,22H,13H2,1-2H3.
What are the key properties of 3-hydroxy-4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one?
3-hydroxy-4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one has a molecular weight of 306.37 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]pyrrolidin-2-one is sourced from PubChem (CID 58464054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).