General Information of the Compound
| Compound ID |
CP0534313
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| Compound Name |
(3Z,6R,11aS)-6-(4-bromophenyl)-3-[(3,4-dimethoxyphenyl)methylidene]-8,9-dimethoxy-11,11a-dihydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione
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| Structure |
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| Formula |
C29H27BrN2O6
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| Molecular Weight |
579.447
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| Canonical SMILES |
COc1ccc(\C=C2/NC(=O)[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](N3C2=O)c2ccc(Br)cc2)cc1OC
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| InChI |
InChI=1S/C29H27BrN2O6/c1-35-23-10-5-16(12-24(23)36-2)11-21-29(34)32-22(28(33)31-21)13-18-14-25(37-3)26(38-4)15-20(18)27(32)17-6-8-19(30)9-7-17/h5-12,14-15,22,27H,13H2,1-4H3,(H,31,33)/b21-11-/t22-,27+/m0/s1
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| InChIKey |
MOVKNIFTYATSOA-NWANQZCCSA-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