General Information of the Compound
| Compound ID |
CP0536438
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| Compound Name |
US8722896, (-)-(3R)-1-(2-Nitrobenzyl)-N- (9-chloro-3,4-dihydro-2H-1,5- benzodioxepin-7-ylmethyl)-N- isobutylpiperidine-3- carboxamide
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| Structure |
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| Formula |
C27H34ClN3O5
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| Molecular Weight |
516.038
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| Canonical SMILES |
CC(C)CN(Cc1cc(Cl)c2OCCCOc2c1)C(=O)C1CCCN(Cc2ccccc2[N+]([O-])=O)C1
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| InChI |
InChI=1S/C27H34ClN3O5/c1-19(2)15-30(16-20-13-23(28)26-25(14-20)35-11-6-12-36-26)27(32)22-8-5-10-29(18-22)17-21-7-3-4-9-24(21)31(33)34/h3-4,7,9,13-14,19,22H,5-6,8,10-12,15-18H2,1-2H3
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| InChIKey |
QUWJIOIQPOEQCW-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