General Information of the Compound
| Compound ID |
CP0458910
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| Compound Name |
[(3R)-1-(2-anilino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-piperidin-1-yl-2-thiophen-2-ylpropanoate
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| Structure |
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| Formula |
C27H36N3O3S+
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| Molecular Weight |
482.67
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| Canonical SMILES |
C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccccc3)CCC1CC2)c1cccs1
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| InChI |
InChI=1S/C27H35N3O3S/c1-27(24-11-8-18-34-24,29-14-6-3-7-15-29)26(32)33-23-19-30(16-12-21(23)13-17-30)20-25(31)28-22-9-4-2-5-10-22/h2,4-5,8-11,18,21,23H,3,6-7,12-17,19-20H2,1H3/p+1/t21?,23-,27-,30?/m0/s1
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| InChIKey |
VAEJXCRKXKTGOE-JREOFSSMSA-O
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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