General Information of the Compound
| Compound ID |
CP0542874
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| Compound Name |
(3R,11S,11aS)-3-benzoyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
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| Structure |
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| Formula |
C27H24N2O5
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| Molecular Weight |
456.498
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| Canonical SMILES |
COc1cc(cc2OCOc12)[C@@H]1[C@H]2CN[C@H](CN2C(=O)c2ccccc12)C(=O)c1ccccc1
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| InChI |
InChI=1S/C27H24N2O5/c1-32-22-11-17(12-23-26(22)34-15-33-23)24-18-9-5-6-10-19(18)27(31)29-14-20(28-13-21(24)29)25(30)16-7-3-2-4-8-16/h2-12,20-21,24,28H,13-15H2,1H3/t20-,21-,24+/m1/s1
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| InChIKey |
MMBADSOVDPRXNV-LGVFNWMJSA-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