General Information of the Compound
| Compound ID |
CP0448904
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| Compound Name |
1-{6-[3-(3-Cyano-phenyl)-ureido]-benzo[1,3]dioxol-5-ylmethyl}-4-(4-fluoro-benzyl)-1-methyl-piperidinium; iodide
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| Structure |
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| Formula |
C29H30FIN4O3
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| Molecular Weight |
628.486
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| Canonical SMILES |
[I-].C[N+]1(Cc2cc3OCOc3cc2NC(=O)Nc2cccc(c2)C#N)CCC(Cc2ccc(F)cc2)CC1
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| InChI |
InChI=1S/C29H29FN4O3.HI/c1-34(11-9-21(10-12-34)13-20-5-7-24(30)8-6-20)18-23-15-27-28(37-19-36-27)16-26(23)33-29(35)32-25-4-2-3-22(14-25)17-31;/h2-8,14-16,21H,9-13,18-19H2,1H3,(H-,32,33,35);1H
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| InChIKey |
QIXZSGPAZVTYHY-UHFFFAOYSA-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