2-azabicyclo[2.2.0]hexa-1,3,5-triene;1-(2-ethynyl-3-pyridinyl)-4,4-dimethylimidazolidin-2-one

C17H16N4O — CID 89485573

IUPAC2-azabicyclo[2.2.0]hexa-1,3,5-triene;1-(2-ethynyl-3-pyridinyl)-4,4-dimethylimidazolidin-2-one
SMILESC#Cc1ncccc1N1CC(C)(C)NC1=O.c1cc2ncc1-2
InChIInChI=1S/C12H13N3O.C5H3N/c1-4-9-10(6-5-7-13-9)15-8-12(2,3)14-11(15)16;1-2-5-4(1)3-6-5/h1,5-7H,8H2,2-3H3,(H,14,16);1-3H
InChIKeyCNDBQSLOKWBIFR-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.43
Rot. Bonds1

About 2-azabicyclo[2.2.0]hexa-1,3,5-triene;1-(2-ethynyl-3-pyridinyl)-4,4-dimethylimidazolidin-2-one

2-azabicyclo[2.2.0]hexa-1,3,5-triene;1-(2-ethynyl-3-pyridinyl)-4,4-dimethylimidazolidin-2-one (PubChem CID 89485573) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-azabicyclo[2.2.0]hexa-1,3,5-triene;1-(2-ethynyl-3-pyridinyl)-4,4-dimethylimidazolidin-2-one.

Molecular Properties

Compound Name2-azabicyclo[2.2.0]hexa-1,3,5-triene;1-(2-ethynyl-3-pyridinyl)-4,4-dimethylimidazolidin-2-one
PubChem CID89485573
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name2-azabicyclo[2.2.0]hexa-1,3,5-triene;1-(2-ethynyl-3-pyridinyl)-4,4-dimethylimidazolidin-2-one
SMILESC#Cc1ncccc1N1CC(C)(C)NC1=O.c1cc2ncc1-2
InChIInChI=1S/C12H13N3O.C5H3N/c1-4-9-10(6-5-7-13-9)15-8-12(2,3)14-11(15)16;1-2-5-4(1)3-6-5/h1,5-7H,8H2,2-3H3,(H,14,16);1-3H
InChIKeyCNDBQSLOKWBIFR-UHFFFAOYSA-N
XLogP2.43
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-azabicyclo[2.2.0]hexa-1,3,5-triene;1-(2-ethynyl-3-pyridinyl)-4,4-dimethylimidazolidin-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

Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.0]hexa-1,3,5-triene;1-(2-ethynyl-3-pyridinyl)-4,4-dimethylimidazolidin-2-one?
The IUPAC name of 2-azabicyclo[2.2.0]hexa-1,3,5-triene;1-(2-ethynyl-3-pyridinyl)-4,4-dimethylimidazolidin-2-one (CID 89485573) is 2-azabicyclo[2.2.0]hexa-1,3,5-triene;1-(2-ethynyl-3-pyridinyl)-4,4-dimethylimidazolidin-2-one.
What is the SMILES notation for 2-azabicyclo[2.2.0]hexa-1,3,5-triene;1-(2-ethynyl-3-pyridinyl)-4,4-dimethylimidazolidin-2-one?
The canonical SMILES for 2-azabicyclo[2.2.0]hexa-1,3,5-triene;1-(2-ethynyl-3-pyridinyl)-4,4-dimethylimidazolidin-2-one is C#Cc1ncccc1N1CC(C)(C)NC1=O.c1cc2ncc1-2.
What is the InChIKey of 2-azabicyclo[2.2.0]hexa-1,3,5-triene;1-(2-ethynyl-3-pyridinyl)-4,4-dimethylimidazolidin-2-one?
The InChIKey is CNDBQSLOKWBIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O.C5H3N/c1-4-9-10(6-5-7-13-9)15-8-12(2,3)14-11(15)16;1-2-5-4(1)3-6-5/h1,5-7H,8H2,2-3H3,(H,14,16);1-3H.
What are the key properties of 2-azabicyclo[2.2.0]hexa-1,3,5-triene;1-(2-ethynyl-3-pyridinyl)-4,4-dimethylimidazolidin-2-one?
2-azabicyclo[2.2.0]hexa-1,3,5-triene;1-(2-ethynyl-3-pyridinyl)-4,4-dimethylimidazolidin-2-one has a molecular weight of 292.34 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.0]hexa-1,3,5-triene;1-(2-ethynyl-3-pyridinyl)-4,4-dimethylimidazolidin-2-one is sourced from PubChem (CID 89485573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).