General Information of the Compound
| Compound ID |
CP0390060
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| Compound Name |
2-[[1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methoxy]-N-(4-nitrophenyl)benzamide
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| Structure |
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| Formula |
C29H30N6O6
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| Molecular Weight |
558.595
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| Canonical SMILES |
COc1cc2CCN(CCn3cc(COc4ccccc4C(=O)Nc4ccc(cc4)[N+]([O-])=O)nn3)Cc2cc1OC
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| InChI |
InChI=1S/C29H30N6O6/c1-39-27-15-20-11-12-33(17-21(20)16-28(27)40-2)13-14-34-18-23(31-32-34)19-41-26-6-4-3-5-25(26)29(36)30-22-7-9-24(10-8-22)35(37)38/h3-10,15-16,18H,11-14,17,19H2,1-2H3,(H,30,36)
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| InChIKey |
RSQNTVHEMXDATL-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