VU0240382   Click here for help

GtoPdb Ligand ID: 6422

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 0
Topological polar surface area 29.1
Molecular weight 247.1
XLogP 3.87
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1NCCc2c1ccc(c2)C#Cc1ccccc1
Isomeric SMILES O=C1NCCc2c1ccc(c2)C#Cc1ccccc1
InChI InChI=1S/C17H13NO/c19-17-16-9-8-14(12-15(16)10-11-18-17)7-6-13-4-2-1-3-5-13/h1-5,8-9,12H,10-11H2,(H,18,19)
InChI Key BOVJHNHRQNCDEQ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6-(2-phenylethynyl)-1,2,3,4-tetrahydroisoquinolin-1-one
Database Links Click here for help
Specialist databases
GPCRdb Ligand VU0240382
Other databases
ChEMBL Ligand CHEMBL1682799
GtoPdb PubChem SID 178103038
PubChem CID 51346799
Search Google for chemical match using the InChIKey BOVJHNHRQNCDEQ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone BOVJHNHRQNCDEQ
UniChem Compound Search for chemical match using the InChIKey BOVJHNHRQNCDEQ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey BOVJHNHRQNCDEQ-UHFFFAOYSA-N