[3H]nemonapride   Click here for help

GtoPdb Ligand ID: 962

PDB Ligand  Ligand is labelled  Ligand is radioactive
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 2
Rotatable bonds 7
Topological polar surface area 53.6
Molecular weight 387.17
XLogP 3.82
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(NC)c(cc1C(=O)NC1CCN(C1C)Cc1ccccc1)Cl
Isomeric SMILES COc1cc(NC)c(cc1C(=O)N[C@@H]1CCN([C@@H]1C)Cc1ccccc1)Cl
InChI InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/t14-,18-/m1/s1
InChI Key KRVOJOCLBAAKSJ-RDTXWAMCSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-chloro-2-methoxy-4-methylamino-N-[(2R,3R)-2-methyl-1-(phenylmethyl)pyrrolidin-3-yl]benzamide
Database Links Click here for help
ChEMBL Ligand CHEMBL2261102
DrugCentral Ligand 1895
GtoPdb PubChem SID 135651188
PubChem CID 156333
RCSB PDB Ligand AQD
Search Google for chemical match using the InChIKey KRVOJOCLBAAKSJ-RDTXWAMCSA-N
Search Google for chemicals with the same backbone KRVOJOCLBAAKSJ
UniChem Compound Search for chemical match using the InChIKey KRVOJOCLBAAKSJ-RDTXWAMCSA-N
UniChem Connectivity Search for chemical match using the InChIKey KRVOJOCLBAAKSJ-RDTXWAMCSA-N