General Information of the Compound
| Compound ID |
CP0177297
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| Compound Name |
8a-(4-(piperidin-1-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 |
C31H40N2O3S
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| Molecular Weight |
520.739
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| Canonical SMILES |
CC(C)(C)c1ccc(cc1)S(=O)(=O)N1CCC2=CC(=O)CCC2(Cc2ccc(cc2)N2CCCCC2)C1
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| InChI |
InChI=1S/C31H40N2O3S/c1-30(2,3)25-9-13-29(14-10-25)37(35,36)33-20-16-26-21-28(34)15-17-31(26,23-33)22-24-7-11-27(12-8-24)32-18-5-4-6-19-32/h7-14,21H,4-6,15-20,22-23H2,1-3H3
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| InChIKey |
PVEBDTZFXOULAP-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