General Information of the Compound
| Compound ID |
CP0876196
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| Compound Name |
(R)-1-(2-(5-methylthiophen-2-yl)ethyl)-3-((S)-2-phenyl-2-(piperidin-1-yl)propanoyloxy)-1-azoniabicyclo[2.2.2]octane
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| Structure |
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| Formula |
C28H39N2O2S+
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| Molecular Weight |
467.699
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| Canonical SMILES |
Cc1ccc(CC[N+]23CCC(CC2)[C@@H](OC(=O)[C@](C)(c2ccccc2)N2CCCCC2)C3)s1
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| InChI |
InChI=1S/C28H39N2O2S/c1-22-11-12-25(33-22)15-20-30-18-13-23(14-19-30)26(21-30)32-27(31)28(2,24-9-5-3-6-10-24)29-16-7-4-8-17-29/h3,5-6,9-12,23,26H,4,7-8,13-21H2,1-2H3/q+1/t23?,26-,28-,30?/m0/s1
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| InChIKey |
DMTORAWXSSNLOO-TWWVWNITSA-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