General Information of the Compound
Compound ID |
CP0894591
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Compound Name |
(2S,3S)-2-Benzhydryl-1-benzyl-3-(2-methoxy-benzylamino)-1-azonia-bicyclo[2.2.2]octane bromide
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Structure |
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Formula |
C35H39BrN2O
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Molecular Weight |
583.614
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Canonical SMILES |
COc1ccccc1CN[C@H]1C2CC[N+](Cc3ccccc3)(CC2)[C@H]1C(c1ccccc1)c1ccccc1.[Br-]
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InChI |
InChI=1S/C35H39N2O.BrH/c1-38-32-20-12-11-19-31(32)25-36-34-30-21-23-37(24-22-30,26-27-13-5-2-6-14-27)35(34)33(28-15-7-3-8-16-28)29-17-9-4-10-18-29;/h2-20,30,33-36H,21-26H2,1H3;1H/q+1;/p-1/t30?,34-,35-,37?;/m0./s1
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InChIKey |
NXVZJNJWOCKOCR-VVHVUTEYSA-M
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Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound