compound 4b [Marquart et al., 1994]   

GtoPdb Ligand ID: 6708

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 23.47
Molecular weight 295.29
XLogP 6.22
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCCCCCCCCCC1CCC2N(C1)CCCC2O
Isomeric SMILES CCCCCCCCCC[C@@H]1CC[C@@H]2N(C1)CCC[C@H]2O
InChI InChI=1S/C19H37NO/c1-2-3-4-5-6-7-8-9-11-17-13-14-18-19(21)12-10-15-20(18)16-17/h17-19,21H,2-16H2,1H3/t17-,18+,19-/m1/s1
InChI Key ASQOQJYHIYYTEJ-CEXWTWQISA-N
Classification
Compound class Synthetic organic
IUPAC Name
(1R,7R,9aS)-7-decyl-octahydro-1H-quinolizin-1-ol
Database Links
ChEMBL Ligand CHEMBL278521
GtoPdb PubChem SID 178103319
PubChem CID 44275353
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