General Information of the Compound
| Compound ID |
CP0509874
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| Compound Name |
Allyl-[1-((2S,3aS,4S,5S)-2,5-diphenyl-hexahydro-pyrrolo[1,2-b]isoxazol-4-ylmethyl)-piperidin-4-yl]-carbamic acid 4-nitro-benzyl ester
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| Structure |
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| Formula |
C35H40N4O5
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| Molecular Weight |
596.728
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| Canonical SMILES |
[O-][N+](=O)c1ccc(COC(=O)N(CC=C)C2CCN(C[C@H]3[C@@H]4C[C@H](ON4C[C@@H]3c3ccccc3)c3ccccc3)CC2)cc1
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| InChI |
InChI=1S/C35H40N4O5/c1-2-19-37(35(40)43-25-26-13-15-30(16-14-26)39(41)42)29-17-20-36(21-18-29)23-32-31(27-9-5-3-6-10-27)24-38-33(32)22-34(44-38)28-11-7-4-8-12-28/h2-16,29,31-34H,1,17-25H2/t31-,32-,33+,34+/m1/s1
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| InChIKey |
VXZZROBKPJSXEG-WZJLIZBTSA-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