General Information of the Compound
| Compound ID |
CP0571895
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| Compound Name |
(3S,11S,11aS)-2-acetyl-3-benzyl-11-(7-methoxy-1,3-benzodioxol-5-yl)-3,4,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinolin-6-one
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| Structure |
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| Formula |
C29H28N2O5
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| Molecular Weight |
484.552
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| Canonical SMILES |
COc1cc(cc2OCOc12)[C@@H]1[C@H]2CN([C@@H](Cc3ccccc3)CN2C(=O)c2ccccc12)C(C)=O
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| InChI |
InChI=1S/C29H28N2O5/c1-18(32)30-16-24-27(20-13-25(34-2)28-26(14-20)35-17-36-28)22-10-6-7-11-23(22)29(33)31(24)15-21(30)12-19-8-4-3-5-9-19/h3-11,13-14,21,24,27H,12,15-17H2,1-2H3/t21-,24+,27-/m0/s1
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| InChIKey |
SLVWEXQROXQSAD-WBWMCNGVSA-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