General Information of the Compound
| Compound ID |
CP0558657
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| Compound Name |
benzyl (1R,8R)-5-(4-cyclobutylpiperazin-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 |
C27H33N3O2
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| Molecular Weight |
431.58
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| Canonical SMILES |
O=C(OCc1ccccc1)N1CC[C@@H]2C[C@@H]1c1cc(ccc21)N1CCN(CC1)C1CCC1
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| InChI |
InChI=1S/C27H33N3O2/c31-27(32-19-20-5-2-1-3-6-20)30-12-11-21-17-26(30)25-18-23(9-10-24(21)25)29-15-13-28(14-16-29)22-7-4-8-22/h1-3,5-6,9-10,18,21-22,26H,4,7-8,11-17,19H2/t21-,26-/m1/s1
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| InChIKey |
VBUAEXPIFRASGV-QFQXNSOFSA-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