General Information of the Compound
| Compound ID |
CP0543937
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| Compound Name |
(3S,11S,11aS)-2-acetyl-3-benzoyl-11-(4-hydroxy-3,5-dimethoxyphenyl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one
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| Structure |
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| Formula |
C29H28N2O6
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| Molecular Weight |
500.551
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| Canonical SMILES |
COc1cc(cc(OC)c1O)[C@@H]1[C@H]2CN([C@@H](CN2C(=O)c2ccccc12)C(=O)c1ccccc1)C(C)=O
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| InChI |
InChI=1S/C29H28N2O6/c1-17(32)30-15-22-26(19-13-24(36-2)28(34)25(14-19)37-3)20-11-7-8-12-21(20)29(35)31(22)16-23(30)27(33)18-9-5-4-6-10-18/h4-14,22-23,26,34H,15-16H2,1-3H3/t22-,23+,26+/m1/s1
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| InChIKey |
KYVXWKDZLJERHC-UMFSSWHCSA-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