U50488   

GtoPdb Ligand ID: 1652

Synonyms: U 50488 | U-50488 | U-50488H | U50,488
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 23.55
Molecular weight 368.14
XLogP 4.28
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(N(C1CCCCC1N1CCCC1)C)Cc1ccc(c(c1)Cl)Cl
Isomeric SMILES O=C(N([C@@H]1CCCC[C@H]1N1CCCC1)C)Cc1ccc(c(c1)Cl)Cl
InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1
InChI Key VQLPLYSROCPWFF-QZTJIDSGSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-(3,4-dichlorophenyl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide
Synonyms
U 50488 | U-50488 | U-50488H | U50,488
Database Links
BindingDB Ligand 50224882
CAS Registry No. 67198-13-4 (source: Scifinder)
ChEMBL Ligand CHEMBL441765
GtoPdb PubChem SID 135651290
PubChem CID 3036289
Search Google for chemical match using the InChIKey VQLPLYSROCPWFF-QZTJIDSGSA-N
Search Google for chemicals with the same backbone VQLPLYSROCPWFF
Search UniChem for chemical match using the InChIKey VQLPLYSROCPWFF-QZTJIDSGSA-N
Search UniChem for chemicals with the same backbone VQLPLYSROCPWFF
Wikipedia U-50488