General Information of the Compound
| Compound ID |
CP0543249
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| Compound Name |
US8722896, (-)-(3R)-1-(4-Nitrobenzyl)-N- (3,4-dihydro-2H-1,5- benzodioxepin-7-ylmethyl)-N- isobutylpiperidine-3- carboxamide
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| Structure |
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| Formula |
C27H35N3O5
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| Molecular Weight |
481.593
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| Canonical SMILES |
CC(C)CN(Cc1ccc2OCCCOc2c1)C(=O)[C@@H]1CCCN(Cc2ccc(cc2)[N+]([O-])=O)C1
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| InChI |
InChI=1S/C27H35N3O5/c1-20(2)16-29(18-22-8-11-25-26(15-22)35-14-4-13-34-25)27(31)23-5-3-12-28(19-23)17-21-6-9-24(10-7-21)30(32)33/h6-11,15,20,23H,3-5,12-14,16-19H2,1-2H3/t23-/m1/s1
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| InChIKey |
UHOOZFUAJINBBU-HSZRJFAPSA-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