spiradoline   

GtoPdb Ligand ID: 1653

Synonyms: U 62066 | U-62066 | U62066
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 32.78
Molecular weight 424.17
XLogP 4.27
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(N(C1CCC2(CC1N1CCCC1)CCCO2)C)Cc1ccc(c(c1)Cl)Cl
Isomeric SMILES O=C(N([C@H]1CC[C@]2(C[C@@H]1N1CCCC1)CCCO2)C)Cc1ccc(c(c1)Cl)Cl
InChI InChI=1S/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3/t19-,20-,22-/m0/s1
InChI Key NYKCGQQJNVPOLU-ONTIZHBOSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-(3,4-dichlorophenyl)-N-methyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide
International Nonproprietary Names
INN number INN
5761 spiradoline
Synonyms
U 62066 | U-62066 | U62066
Database Links
BindingDB Ligand 50000783
CAS Registry No. 87151-85-7 (source: Scifinder)
ChEMBL Ligand CHEMBL70586
GtoPdb PubChem SID 135651291
PubChem CID 55652
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Wikipedia Spiradoline