compound 1c [Brown et al., 1997]   Click here for help

GtoPdb Ligand ID: 3105

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 49.77
Molecular weight 367.21
XLogP 3.67
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCOC(=O)CCc1ccc(c(c1)CC=C)C#CC1(O)CN2CCC1CC2
Isomeric SMILES CCOC(=O)CCc1ccc(c(c1)CC=C)C#CC1(O)CN2CCC1CC2
InChI InChI=1S/C23H29NO3/c1-3-5-20-16-18(7-9-22(25)27-4-2)6-8-19(20)10-13-23(26)17-24-14-11-21(23)12-15-24/h3,6,8,16,21,26H,1,4-5,7,9,11-12,14-15,17H2,2H3
InChI Key FBPJEWKDFUWVKV-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
ethyl 3-[4-(2-{3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl}ethynyl)-3-(prop-2-en-1-yl)phenyl]propanoate
Database Links Click here for help
ChEMBL Ligand CHEMBL24362
GtoPdb PubChem SID 135650241
PubChem CID 44275230
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