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

GtoPdb Ligand ID: 3089

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 3.82
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C=CCc1cc(CCCC(=O)OC)ccc1C#CC1(O)CN2CCC1CC2
Isomeric SMILES C=CCc1cc(CCCC(=O)OC)ccc1C#CC1(O)CN2CCC1CC2
InChI InChI=1S/C23H29NO3/c1-3-5-20-16-18(6-4-7-22(25)27-2)8-9-19(20)10-13-23(26)17-24-14-11-21(23)12-15-24/h3,8-9,16,21,26H,1,4-7,11-12,14-15,17H2,2H3
InChI Key HHTIXSHHLJGQCQ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
methyl 4-[4-(2-{3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl}ethynyl)-3-(prop-2-en-1-yl)phenyl]butanoate
Database Links Click here for help
ChEMBL Ligand CHEMBL345611
GtoPdb PubChem SID 135650589
PubChem CID 44370557
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