General Information of the Compound
| Compound ID |
CP0475542
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| Compound Name |
(3Z,6R,11aS)-3-[(3,4-dimethoxyphenyl)methylidene]-8,9-dimethoxy-6-(3-nitrophenyl)-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione
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| Structure |
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| Formula |
C29H27N3O8
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| Molecular Weight |
545.548
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| Canonical SMILES |
COc1ccc(\C=C2/NC(=O)[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](N3C2=O)c2cccc(c2)[N+]([O-])=O)cc1OC
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| InChI |
InChI=1S/C29H27N3O8/c1-37-23-9-8-16(11-24(23)38-2)10-21-29(34)31-22(28(33)30-21)13-18-14-25(39-3)26(40-4)15-20(18)27(31)17-6-5-7-19(12-17)32(35)36/h5-12,14-15,22,27H,13H2,1-4H3,(H,30,33)/b21-10-/t22-,27+/m0/s1
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| InChIKey |
PIYFOGSVCBIOGI-ZVBHUUSFSA-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