quadazocine   

GtoPdb Ligand ID: 1633

Synonyms: (-)-quadazocine | (-)-WIN 44,441
Compound class: Synthetic organic
Comment: ChEMBL represents the structure of quadazocine with different stereochemistry with the entry CHEMBL2111022.
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 40.54
Molecular weight 383.28
XLogP 5.33
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES O=C(CCC1(C)C2Cc3c(C1(C)CCN2C)cc(cc3)O)CCC1CCCC1
Isomeric SMILES O=C(CCC1(C)[C@H]2Cc3c([C@]1(C)CCN2C)cc(cc3)O)CCC1CCCC1
InChI InChI=1S/C25H37NO2/c1-24-14-15-26(3)23(16-19-9-11-21(28)17-22(19)24)25(24,2)13-12-20(27)10-8-18-6-4-5-7-18/h9,11,17-18,23,28H,4-8,10,12-16H2,1-3H3/t23-,24+,25?/m1/s1
InChI Key LOYWOYCPSWPKFH-CSIQULDISA-N
Classification
Compound class Synthetic organic
International Nonproprietary Names
INN number INN
5793 quadazocine
Synonyms
(-)-quadazocine | (-)-WIN 44,441
Database Links
CAS Registry No. 71276-43-2 (source: Scifinder)
GtoPdb PubChem SID 135650868
PubChem CID 115077
Search Google for chemical match using the InChIKey LOYWOYCPSWPKFH-CSIQULDISA-N
Search Google for chemicals with the same backbone LOYWOYCPSWPKFH
Search PubMed clinical trials quadazocine
Search PubMed titles quadazocine
Search PubMed titles/abstracts quadazocine
Search UniChem for chemical match using the InChIKey LOYWOYCPSWPKFH-CSIQULDISA-N
Search UniChem for chemicals with the same backbone LOYWOYCPSWPKFH
Wikipedia Quadazocine