General Information of the Compound
| Compound ID |
CP0393957
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| Compound Name |
methyl (4aR,5S,8aS)-4-[2-[3-chloro-4-(trifluoromethyl)phenyl]acetyl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
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| Structure |
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| Formula |
C23H29ClF3N3O4
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| Molecular Weight |
503.949
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| Canonical SMILES |
COC(=O)N1CCN([C@@H]2[C@H](CCC[C@H]12)N1CC[C@H](O)C1)C(=O)Cc1ccc(c(Cl)c1)C(F)(F)F
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| InChI |
InChI=1S/C23H29ClF3N3O4/c1-34-22(33)29-9-10-30(20(32)12-14-5-6-16(17(24)11-14)23(25,26)27)21-18(3-2-4-19(21)29)28-8-7-15(31)13-28/h5-6,11,15,18-19,21,31H,2-4,7-10,12-13H2,1H3/t15-,18-,19-,21+/m0/s1
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| InChIKey |
YHBAKZWRSAFSGD-LDBRAYGESA-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