nafoxidine   

GtoPdb Ligand ID: 4263

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 21.7
Molecular weight 425.24
XLogP 6.98
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc2c(c1)CCC(=C2c1ccc(cc1)OCCN1CCCC1)c1ccccc1
Isomeric SMILES COc1ccc2c(c1)CCC(=C2c1ccc(cc1)OCCN1CCCC1)c1ccccc1
InChI InChI=1S/C29H31NO2/c1-31-26-14-16-28-24(21-26)11-15-27(22-7-3-2-4-8-22)29(28)23-9-12-25(13-10-23)32-20-19-30-17-5-6-18-30/h2-4,7-10,12-14,16,21H,5-6,11,15,17-20H2,1H3
InChI Key JEYWNNAZDLFBFF-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-{2-[4-(6-methoxy-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]ethyl}pyrrolidine
International Nonproprietary Names
INN number INN
2015 nafoxidine
Database Links
ChEMBL Ligand CHEMBL28211
GtoPdb PubChem SID 178101080
NURSA Ligand 10.1621/2XPFZAPT9D
PubChem CID 4416
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Wikipedia Nafoxidine