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
ChEMBL Ligand CHEMBL1682799
GtoPdb PubChem SID 178103038
PubChem CID 51346799
Search Google for chemical match using the InChIKey BOVJHNHRQNCDEQ-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey BOVJHNHRQNCDEQ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey BOVJHNHRQNCDEQ-UHFFFAOYSA-N