compound 6 [PMID: 22533316]   

GtoPdb Ligand ID: 6714

Compound class: Synthetic organic
Comment: The structure of this compound was drawn as represented in the listed reference. CID 60154274 shows a non-chiral representation of the compound.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 9
Topological polar surface area 32.78
Molecular weight 404.22
XLogP 5.19
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCCN(CCCC#CC1CCC(CC1)N(C(=O)Oc1ccc(cc1)Cl)C)C
Isomeric SMILES CCCN(CCCC#C[C@@H]1CC[C@H](CC1)N(C(=O)Oc1ccc(cc1)Cl)C)C
InChI InChI=1S/C23H33ClN2O2/c1-4-17-25(2)18-7-5-6-8-19-9-13-21(14-10-19)26(3)23(27)28-22-15-11-20(24)12-16-22/h11-12,15-16,19,21H,4-5,7,9-10,13-14,17-18H2,1-3H3/t19-,21-
InChI Key FXHALLFKKHHPNQ-XUTJKUGGSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-chlorophenyl N-methyl-N-[(1r,4r)-4-{5-[methyl(propyl)amino]pent-1-yn-1-yl}cyclohexyl]carbamate
Database Links
ChEMBL Ligand CHEMBL2219823
GtoPdb PubChem SID 178103325
PubChem CID 60154274
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