arecaidine propargyl ester   Click here for help

GtoPdb Ligand ID: 295

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 29.54
Molecular weight 179.09
XLogP 0.44
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN1CC(=CCC1)C(=O)OCC#C
Isomeric SMILES CN1CC(=CCC1)C(=O)OCC#C
InChI InChI=1S/C10H13NO2/c1-3-7-13-10(12)9-5-4-6-11(2)8-9/h1,5H,4,6-8H2,2H3
InChI Key SPHRJZBOFYIKMC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
prop-2-ynyl 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate
Database Links Click here for help
Specialist databases
GPCRdb Ligand arecaidine propargyl ester
Other databases
ChEMBL Ligand CHEMBL128365
GtoPdb PubChem SID 135649955
PubChem CID 2229
Search Google for chemical match using the InChIKey SPHRJZBOFYIKMC-UHFFFAOYSA-N
Search Google for chemicals with the same backbone SPHRJZBOFYIKMC
UniChem Compound Search for chemical match using the InChIKey SPHRJZBOFYIKMC-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey SPHRJZBOFYIKMC-UHFFFAOYSA-N