General Information of the Compound
| Compound ID |
CP0177554
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| Compound Name |
8a-(4-(pyridin-4-yl)benzyl)-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
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| Structure |
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| Formula |
C31H34N2O3S
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| Molecular Weight |
514.691
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| Canonical SMILES |
CC(C)(C)c1ccc(cc1)S(=O)(=O)N1CCC2=CC(=O)CCC2(Cc2ccc(cc2)-c2ccncc2)C1
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| InChI |
InChI=1S/C31H34N2O3S/c1-30(2,3)26-8-10-29(11-9-26)37(35,36)33-19-15-27-20-28(34)12-16-31(27,22-33)21-23-4-6-24(7-5-23)25-13-17-32-18-14-25/h4-11,13-14,17-18,20H,12,15-16,19,21-22H2,1-3H3
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| InChIKey |
YQAQSQXDPXHNEZ-UHFFFAOYSA-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