General Information of the Compound
| Compound ID |
CP0447746
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| Compound Name |
methyl 4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxylate
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| Structure |
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| Formula |
C20H25NO3
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| Molecular Weight |
327.424
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| Canonical SMILES |
COC(=O)N1CCC(O)(C#Cc2cccc(C)c2)C2CCCCC12
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| InChI |
InChI=1S/C20H25NO3/c1-15-6-5-7-16(14-15)10-11-20(23)12-13-21(19(22)24-2)18-9-4-3-8-17(18)20/h5-7,14,17-18,23H,3-4,8-9,12-13H2,1-2H3
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| InChIKey |
KHTQLWFDNBGZGX-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