nolpitantium   Click here for help

GtoPdb Ligand ID: 2107

Synonyms: SR 140,333 | SR 140333 | SR-140333 | SR140333
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 10
Topological polar surface area 29.54
Molecular weight 619.29
XLogP 7.63
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC(Oc1cccc(c1)CC(=O)N1CCCC(C1)(CC[N+]12CCC(CC1)(CC2)c1ccccc1)c1ccc(c(c1)Cl)Cl)C
Isomeric SMILES CC(Oc1cccc(c1)CC(=O)N1CCC[C@](C1)(CC[N+]12CCC(CC1)(CC2)c1ccccc1)c1ccc(c(c1)Cl)Cl)C
InChI InChI=1S/C37H45Cl2N2O2/c1-28(2)43-32-11-6-8-29(24-32)25-35(42)40-19-7-14-37(27-40,31-12-13-33(38)34(39)26-31)18-23-41-20-15-36(16-21-41,17-22-41)30-9-4-3-5-10-30/h3-6,8-13,24,26,28H,7,14-23,25,27H2,1-2H3/q+1/t36?,37-,41?/m1/s1
InChI Key RPDFDSQFBCJTDY-GAQXSTBRSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[(3S)-3-(3,4-dichlorophenyl)-3-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
Synonyms Click here for help
SR 140,333 | SR 140333 | SR-140333 | SR140333
Database Links Click here for help
CAS Registry No. 155418-05-6 (source: Scifinder)
ChEMBL Ligand CHEMBL1178725
GtoPdb PubChem SID 135651073
PubChem CID 108167
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