General Information of the Compound
| Compound ID |
CP0555295
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| Compound Name |
4-[(3S,3aS,4S)-3,4-dimethoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-2-chloro-3-methylbenzonitrile
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| Structure |
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| Formula |
C16H18ClN3O2
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| Molecular Weight |
319.792
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| Canonical SMILES |
CO[C@H]1CCN2N=C([C@@H](OC)[C@H]12)c1ccc(C#N)c(Cl)c1C
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| InChI |
InChI=1S/C16H18ClN3O2/c1-9-11(5-4-10(8-18)13(9)17)14-16(22-3)15-12(21-2)6-7-20(15)19-14/h4-5,12,15-16H,6-7H2,1-3H3/t12-,15-,16+/m0/s1
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| InChIKey |
CVCHVOKBGGOHKN-VBNZEHGJSA-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