General Information of the Compound
| Compound ID |
CP0402243
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| Compound Name |
1-{5-Nitro-6-[4-(3-oxo-butyl)-phenoxy]-pyrimidin-4-yl}-piperidine-4-carboxylic acid ethyl ester
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| Structure |
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| Formula |
C22H26N4O6
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| Molecular Weight |
442.472
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| Canonical SMILES |
CCOC(=O)C1CCN(CC1)c1ncnc(Oc2ccc(CCC(C)=O)cc2)c1[N+]([O-])=O
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| InChI |
InChI=1S/C22H26N4O6/c1-3-31-22(28)17-10-12-25(13-11-17)20-19(26(29)30)21(24-14-23-20)32-18-8-6-16(7-9-18)5-4-15(2)27/h6-9,14,17H,3-5,10-13H2,1-2H3
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| InChIKey |
TWNLUCSCGWJPQM-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