OPC-21268   Click here for help

GtoPdb Ligand ID: 2196

Synonyms: OPC 21268
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 78.95
Molecular weight 449.23
XLogP 2.77
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)NCCCOc1ccc(cc1)C(=O)N1CCC(CC1)N1C(=O)CCc2c1cccc2
Isomeric SMILES CC(=O)NCCCOc1ccc(cc1)C(=O)N1CCC(CC1)N1C(=O)CCc2c1cccc2
InChI InChI=1S/C26H31N3O4/c1-19(30)27-15-4-18-33-23-10-7-21(8-11-23)26(32)28-16-13-22(14-17-28)29-24-6-3-2-5-20(24)9-12-25(29)31/h2-3,5-8,10-11,22H,4,9,12-18H2,1H3,(H,27,30)
InChI Key KSNUCNRMDYJBKT-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propyl]acetamide
Synonyms Click here for help
OPC 21268
Database Links Click here for help
BindingDB Ligand 50029644
CAS Registry No. 131631-89-5 (source: Scifinder)
ChEMBL Ligand CHEMBL296908
GtoPdb PubChem SID 135650773
PubChem CID 114904
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Tocris
OPC 21268
Cat. No. 3924