L-372662   Click here for help

GtoPdb Ligand ID: 2253

Synonyms: L012255 | L372662
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 0
Rotatable bonds 8
Topological polar surface area 98.49
Molecular weight 586.28
XLogP 4.74
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(ccc1C(=O)N1CCC(CC1)N1C(=O)OCc2c1cccc2)OC1CCN(CC1)Cc1ccc[n+](c1C)[O-]
Isomeric SMILES COc1cc(ccc1C(=O)N1CCC(CC1)N1C(=O)OCc2c1cccc2)OC1CCN(CC1)Cc1ccc[n+](c1C)[O-]
InChI InChI=1S/C33H38N4O6/c1-23-24(7-5-15-36(23)40)21-34-16-13-27(14-17-34)43-28-9-10-29(31(20-28)41-2)32(38)35-18-11-26(12-19-35)37-30-8-4-3-6-25(30)22-42-33(37)39/h3-10,15,20,26-27H,11-14,16-19,21-22H2,1-2H3
InChI Key SKWSXDUHUVMPBT-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[1-[2-methoxy-4-[1-[(2-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
Synonyms Click here for help
L012255 | L372662
Database Links Click here for help
BindingDB Ligand 50064711
ChEMBL Ligand CHEMBL306645
GtoPdb PubChem SID 135650476
PubChem CID 5311202
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