General Information of the Compound
| Compound ID |
CP0465460
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| Compound Name |
3-[(4R,4aS,8aS)-1-benzoyl-4-hydroxy-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl]benzonitrile
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| Structure |
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| Formula |
C23H24N2O2
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| Molecular Weight |
360.457
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| Canonical SMILES |
O[C@@]1(CCN([C@H]2CCCC[C@H]12)C(=O)c1ccccc1)c1cccc(c1)C#N
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| InChI |
InChI=1S/C23H24N2O2/c24-16-17-7-6-10-19(15-17)23(27)13-14-25(21-12-5-4-11-20(21)23)22(26)18-8-2-1-3-9-18/h1-3,6-10,15,20-21,27H,4-5,11-14H2/t20-,21-,23-/m0/s1
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| InChIKey |
YABXQTFSCBUJLV-FUDKSRODSA-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