General Information of the Compound
| Compound ID |
CP0524130
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| Compound Name |
methyl (3aR,7aS)-7-hydroxy-7-[2-(3-methylphenyl)ethynyl]-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxylate
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| Structure |
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| Formula |
C19H23NO3
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| Molecular Weight |
313.397
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| Canonical SMILES |
COC(=O)N1C[C@@H]2CCCC(O)(C#Cc3cccc(C)c3)[C@@H]2C1
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| InChI |
InChI=1S/C19H23NO3/c1-14-5-3-6-15(11-14)8-10-19(22)9-4-7-16-12-20(13-17(16)19)18(21)23-2/h3,5-6,11,16-17,22H,4,7,9,12-13H2,1-2H3/t16-,17+,19?/m0/s1
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| InChIKey |
NWISFAOEVAKRIO-PZEDNMLSSA-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