E5700   Click here for help

GtoPdb Ligand ID: 3104

Synonyms: E 5700 | E-5700
Compound class: Synthetic organic
Comment: There is some ambiguity online as to the exact stereochemistry of E5700. The compound is also represented by CHEMBL258717 and CID 44450555.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 69.06
Molecular weight 433.24
XLogP 2.66
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COC1CN(CC1O)c1ccc(c(n1)Cc1ccccc1)C#CC1(O)CN2CCC1CC2
Isomeric SMILES CO[C@@H]1CN(C[C@@H]1O)c1ccc(c(n1)Cc1ccccc1)C#C[C@]1(O)CN2CCC1CC2
InChI InChI=1S/C26H31N3O3/c1-32-24-17-29(16-23(24)30)25-8-7-20(22(27-25)15-19-5-3-2-4-6-19)9-12-26(31)18-28-13-10-21(26)11-14-28/h2-8,21,23-24,30-31H,10-11,13-18H2,1H3/t23-,24+,26-/m0/s1
InChI Key NDEOTZXSBKCQLS-GSLIJJQTSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3S)-3-(2-{2-benzyl-6-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyridin-3-yl}ethynyl)-1-azabicyclo[2.2.2]octan-3-ol
Synonyms Click here for help
E 5700 | E-5700
Database Links Click here for help
CAS Registry No. 750597-23-0 (source: Scifinder)
GtoPdb PubChem SID 135650216
PubChem CID 56947067
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