GR 89696   Click here for help

GtoPdb Ligand ID: 1649

Synonyms: GR 85571 | GR-103545 | GR-89696
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 7
Topological polar surface area 53.09
Molecular weight 413.13
XLogP 2.62
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COC(=O)N1CCN(C(C1)CN1CCCC1)C(=O)Cc1ccc(c(c1)Cl)Cl
Isomeric SMILES COC(=O)N1CCN(C(C1)CN1CCCC1)C(=O)Cc1ccc(c(c1)Cl)Cl
InChI InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3
InChI Key HJUAKZYKCANOOZ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
Synonyms Click here for help
GR 85571 | GR-103545 | GR-89696
Database Links Click here for help
CAS Registry No. 126766-31-2 (source: Scifinder)
ChEMBL Ligand CHEMBL603370
GtoPdb PubChem SID 135650321
PubChem CID 3505
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Wikipedia GR-89696