General Information of the Compound
| Compound ID |
CP0095946
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| Compound Name |
(6R,12aR)-2-((R)-1-Benzyl-pyrrolidin-3-yl)-6-(4-methoxy-3-methyl-phenyl)-2,3,6,7,12,12a-hexahydro-pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione
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| Structure |
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| Formula |
C33H34N4O3
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| Molecular Weight |
534.66
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| Canonical SMILES |
COc1ccc(cc1C)[C@H]1N2[C@H](Cc3c1[nH]c1ccccc31)C(=O)N(CC2=O)[C@@H]1CCN(Cc2ccccc2)C1
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| InChI |
InChI=1S/C33H34N4O3/c1-21-16-23(12-13-29(21)40-2)32-31-26(25-10-6-7-11-27(25)34-31)17-28-33(39)36(20-30(38)37(28)32)24-14-15-35(19-24)18-22-8-4-3-5-9-22/h3-13,16,24,28,32,34H,14-15,17-20H2,1-2H3/t24-,28-,32-/m1/s1
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| InChIKey |
YCSWCNCACZJGIZ-DHWOFANNSA-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