RS 57639   

GtoPdb Ligand ID: 236

Synonyms: RS-57639 | RS57639
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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
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
Compound class Synthetic organic
IUPAC Name
[1-[3-(2,3-dihydro-1,4-benzodioxin-7-yl)propyl]piperidin-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate
Synonyms
RS-57639 | RS57639
Database Links
ChEMBL Ligand CHEMBL1908857
GtoPdb PubChem SID 135650945
PubChem CID 5311417
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