General Information of the Compound
| Compound ID |
CP0375274
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| Compound Name |
[(3R)-1-[2-(2,3,3a,7a-tetrahydro-1-benzofuran-5-yl)ethyl]-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 |
C31H43N2O3+
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| Molecular Weight |
491.696
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| Canonical SMILES |
C[C@@](N1CCCCC1)(C(=O)O[C@H]1C[N+]2(CCC3=CC4CCOC4C=C3)CCC1CC2)c1ccccc1
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| InChI |
InChI=1S/C31H43N2O3/c1-31(27-8-4-2-5-9-27,32-16-6-3-7-17-32)30(34)36-29-23-33(19-13-25(29)14-20-33)18-12-24-10-11-28-26(22-24)15-21-35-28/h2,4-5,8-11,22,25-26,28-29H,3,6-7,12-21,23H2,1H3/q+1/t25?,26?,28?,29-,31-,33?/m0/s1
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| InChIKey |
AIMRQTXCPBQWFD-FYQWWBFWSA-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