General Information of the Compound
| Compound ID |
CP0558661
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| Compound Name |
benzyl (1R,8R)-4-[4-(3-ethoxy-3-oxopropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
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| Structure |
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| Formula |
C28H35N3O4
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| Molecular Weight |
477.605
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| Canonical SMILES |
CCOC(=O)CCN1CCN(CC1)c1ccc2[C@H]3C[C@@H](CCN3C(=O)OCc3ccccc3)c2c1
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| InChI |
InChI=1S/C28H35N3O4/c1-2-34-27(32)11-12-29-14-16-30(17-15-29)23-8-9-24-25(19-23)22-10-13-31(26(24)18-22)28(33)35-20-21-6-4-3-5-7-21/h3-9,19,22,26H,2,10-18,20H2,1H3/t22-,26-/m1/s1
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| InChIKey |
MSBWLEGSKUQOKV-ATIYNZHBSA-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