RS 100235   

GtoPdb Ligand ID: 250

Synonyms: RS-100235 | RS100235
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 83.25
Molecular weight 502.22
XLogP 3.89
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cc(CCCN2CCC(CC2)CCC(=O)c2cc(Cl)c(c3c2OCCO3)N)ccc1OC
Isomeric SMILES COc1cc(CCCN2CCC(CC2)CCC(=O)c2cc(Cl)c(c3c2OCCO3)N)ccc1OC
InChI InChI=1S/C27H35ClN2O5/c1-32-23-8-6-19(16-24(23)33-2)4-3-11-30-12-9-18(10-13-30)5-7-22(31)20-17-21(28)25(29)27-26(20)34-14-15-35-27/h6,8,16-18H,3-5,7,9-15,29H2,1-2H3
InChI Key UVOCSZKGWJOKNN-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(3,4-dimethoxyphenyl)propyl]piperidin-4-yl]propan-1-one
Synonyms
RS-100235 | RS100235
Database Links
ChEMBL Ligand CHEMBL69733
GtoPdb PubChem SID 135650932
PubChem CID 5311416
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