[3H]RS 57639   Click here for help

GtoPdb Ligand ID: 239

Synonyms: RS57639
 Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 83.25
Molecular weight 474.19
XLogP 3.85
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES COc1cc(N)c(cc1C(=O)OCC1CCN(CC1)CCCc1ccc2c(c1)OCCO2)Cl
Isomeric SMILES COc1cc(N)c(cc1C(=O)OCC1CCN(CC1)CCCc1ccc2c(c1)OCCO2)Cl
InChI InChI=1S/C25H31ClN2O5/c1-30-23-15-21(27)20(26)14-19(23)25(29)33-16-18-6-9-28(10-7-18)8-2-3-17-4-5-22-24(13-17)32-12-11-31-22/h4-5,13-15,18H,2-3,6-12,16,27H2,1H3
InChI Key AJVNZBQUOHOEQO-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[1-[3-(2,3-dihydro-1,4-benzodioxin-7-yl)propyl]piperidin-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate
Synonyms Click here for help
RS57639
Database Links Click here for help
ChEMBL Ligand CHEMBL1908857
GtoPdb PubChem SID 135651199
PubChem CID 5311417
Search Google for chemical match using the InChIKey AJVNZBQUOHOEQO-UHFFFAOYSA-N
Search Google for chemicals with the same backbone AJVNZBQUOHOEQO
Search UniChem for chemical match using the InChIKey AJVNZBQUOHOEQO-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone AJVNZBQUOHOEQO