General Information of the Compound
| Compound ID |
CP0442064
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| Compound Name |
[(4R,4aS,8aS)-4-hydroxy-4-pyridin-3-yl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone
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| Structure |
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| Formula |
C21H24N2O2
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| Molecular Weight |
336.435
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| Canonical SMILES |
O[C@@]1(CCN([C@H]2CCCC[C@H]12)C(=O)c1ccccc1)c1cccnc1
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| InChI |
InChI=1S/C21H24N2O2/c24-20(16-7-2-1-3-8-16)23-14-12-21(25,17-9-6-13-22-15-17)18-10-4-5-11-19(18)23/h1-3,6-9,13,15,18-19,25H,4-5,10-12,14H2/t18-,19-,21-/m0/s1
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| InChIKey |
QUQOHJUVPMZWIK-ZJOUEHCJSA-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