General Information of the Compound
| Compound ID |
CP0428312
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| Compound Name |
[(3R)-1-[3-(1-benzothiophen-2-yl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
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| Structure |
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| Formula |
C32H41N2O2S+
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| Molecular Weight |
517.759
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| Canonical SMILES |
C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCCc3cc4ccccc4s3)CCC1CC2)c1ccccc1
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| InChI |
InChI=1S/C32H41N2O2S/c1-32(27-12-4-2-5-13-27,33-18-8-3-9-19-33)31(35)36-29-24-34(21-16-25(29)17-22-34)20-10-14-28-23-26-11-6-7-15-30(26)37-28/h2,4-7,11-13,15,23,25,29H,3,8-10,14,16-22,24H2,1H3/q+1/t25?,29-,32-,34?/m0/s1
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| InChIKey |
YXJHGLMJLQLKDJ-WVOWOTBHSA-N
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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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Map of Molecular Bioactivity Related to the Compound
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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