RBI257   Click here for help

GtoPdb Ligand ID: 981

Synonyms: RBI 257 | RBI-257
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 28.6
Molecular weight 465.13
XLogP 5.68
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC(Oc1cccnc1N(C1CCN(CC1)Cc1ccc(cc1)I)C)C
Isomeric SMILES CC(Oc1cccnc1N(C1CCN(CC1)Cc1ccc(cc1)I)C)C
InChI InChI=1S/C21H28IN3O/c1-16(2)26-20-5-4-12-23-21(20)24(3)19-10-13-25(14-11-19)15-17-6-8-18(22)9-7-17/h4-9,12,16,19H,10-11,13-15H2,1-3H3
InChI Key ZJAXDNQQFMPNAV-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[1-[(4-iodophenyl)methyl]piperidin-4-yl]-N-methyl-3-propan-2-yloxypyridin-2-amine
Synonyms Click here for help
RBI 257 | RBI-257
Database Links Click here for help
CAS Registry No. 194038-94-3 (source: Scifinder)
GtoPdb PubChem SID 135650888
PubChem CID 5041
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