General Information of the Compound
| Compound ID |
CP0530519
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| Compound Name |
1-[(3S,4S)-1-Benzyl-4-(3-thiophen-3-yl-phenyl)-pyrrolidin-3-ylmethyl]-4-phenyl-piperidine
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| Structure |
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| Formula |
C33H36N2S
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| Molecular Weight |
492.732
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| Canonical SMILES |
C([C@H]1CN(Cc2ccccc2)C[C@@H]1c1cccc(c1)-c1ccsc1)N1CCC(CC1)c1ccccc1
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| InChI |
InChI=1S/C33H36N2S/c1-3-8-26(9-4-1)21-35-23-32(22-34-17-14-28(15-18-34)27-10-5-2-6-11-27)33(24-35)30-13-7-12-29(20-30)31-16-19-36-25-31/h1-13,16,19-20,25,28,32-33H,14-15,17-18,21-24H2/t32-,33+/m0/s1
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| InChIKey |
JHFXCMMRNYGHFT-JHOUSYSJSA-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