General Information of the Compound
| Compound ID |
CP0542176
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| Compound Name |
N-butyl-N-[[7-(2-chloro-4,6-dimethylphenyl)-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]butan-1-amine
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| Structure |
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| Formula |
C26H34ClN5
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| Molecular Weight |
452.046
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| Canonical SMILES |
CCCCN(CCCC)Cc1c(C)nc2n(-c3c(C)cc(C)cc3Cl)c3ncccc3n12
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| InChI |
InChI=1S/C26H34ClN5/c1-6-8-13-30(14-9-7-2)17-23-20(5)29-26-31(23)22-11-10-12-28-25(22)32(26)24-19(4)15-18(3)16-21(24)27/h10-12,15-16H,6-9,13-14,17H2,1-5H3
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| InChIKey |
QVRMPSNMXGPZHS-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