General Information of the Compound
| Compound ID |
CP0539009
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| Compound Name |
Allyl-[1-((3S,4S)-1-cyclohexanecarbonyl-4-phenyl-pyrrolidin-3-ylmethyl)-piperidin-4-yl]-carbamic acid 4-nitro-benzyl ester
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| Structure |
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| Formula |
C34H44N4O5
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| Molecular Weight |
588.749
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| Canonical SMILES |
[O-][N+](=O)c1ccc(COC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@@H]3c3ccccc3)C(=O)C3CCCCC3)CC2)cc1
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| InChI |
InChI=1S/C34H44N4O5/c1-2-19-37(34(40)43-25-26-13-15-31(16-14-26)38(41)42)30-17-20-35(21-18-30)22-29-23-36(33(39)28-11-7-4-8-12-28)24-32(29)27-9-5-3-6-10-27/h2-3,5-6,9-10,13-16,28-30,32H,1,4,7-8,11-12,17-25H2/t29-,32+/m0/s1
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| InChIKey |
CHQDHAHHPHGSMK-BHDXBOSCSA-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