General Information of the Compound
| Compound ID |
CP0850538
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| Compound Name |
(trans)-(3S,6S,12aR)-6-isobutyl-9-methoxy-3,10-dimethyl-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione
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| Structure |
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| Formula |
C21H27N3O3
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| Molecular Weight |
369.465
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| Canonical SMILES |
COc1cc2[nH]c3c(c2cc1C)C[C@@H]1C(=O)N[C@@H](C)C(=O)N1[C@H]3CC(C)C
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| InChI |
InChI=1S/C21H27N3O3/c1-10(2)6-16-19-14(8-17-20(25)22-12(4)21(26)24(16)17)13-7-11(3)18(27-5)9-15(13)23-19/h7,9-10,12,16-17,23H,6,8H2,1-5H3,(H,22,25)/t12-,16-,17+/m0/s1
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| InChIKey |
OYPMFJQCOUWFGF-AFAVFJNCSA-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