General Information of the Compound
| Compound ID |
CP0500768
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| Compound Name |
4N-ethyl-4N-[benzyloxycarbonyl]-1-[5'-phenyl-(3a'S,4'S,5'S)-spiro[cyclohexane-1,2'-perhydropyrrolo[1,2-b]isoxazole]-4-ylmethyl]hexahydro-4-pyridinamine
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| Structure |
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| Formula |
C33H45N3O3
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| Molecular Weight |
531.741
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| Canonical SMILES |
CCN(C1CCN(C[C@H]2[C@@H]3CC4(CCCCC4)ON3C[C@@H]2c2ccccc2)CC1)C(=O)OCc1ccccc1
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| InChI |
InChI=1S/C33H45N3O3/c1-2-35(32(37)38-25-26-12-6-3-7-13-26)28-16-20-34(21-17-28)23-30-29(27-14-8-4-9-15-27)24-36-31(30)22-33(39-36)18-10-5-11-19-33/h3-4,6-9,12-15,28-31H,2,5,10-11,16-25H2,1H3/t29-,30-,31+/m1/s1
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| InChIKey |
ZTKPOMSHWQYZEG-OLUZHXLYSA-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