General Information of the Compound
| Compound ID |
CP0451303
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| Compound Name |
Allyl-{1-[4-(4-nitro-imidazol-1-yl)-3-phenyl-butyl]-piperidin-4-yl}-carbamic acid 4-nitro-benzyl ester
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| Structure |
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| Formula |
C29H34N6O6
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| Molecular Weight |
562.627
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| Canonical SMILES |
[O-][N+](=O)c1cn(CC(CCN2CCC(CC2)N(CC=C)C(=O)OCc2ccc(cc2)[N+]([O-])=O)c2ccccc2)cn1
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| InChI |
InChI=1S/C29H34N6O6/c1-2-15-33(29(36)41-21-23-8-10-27(11-9-23)34(37)38)26-13-17-31(18-14-26)16-12-25(24-6-4-3-5-7-24)19-32-20-28(30-22-32)35(39)40/h2-11,20,22,25-26H,1,12-19,21H2
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| InChIKey |
APUITEDEUGQVAF-UHFFFAOYSA-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