General Information of the Compound
| Compound ID |
CP0410394
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| Compound Name |
4-[(3S,3aS,4S)-4-hydroxy-3-(2-methoxyethoxy)-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 |
C17H20ClN3O3
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| Molecular Weight |
349.818
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| Canonical SMILES |
COCCO[C@H]1[C@@H]2[C@@H](O)CCN2N=C1c1ccc(C#N)c(Cl)c1C
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| InChI |
InChI=1S/C17H20ClN3O3/c1-10-12(4-3-11(9-19)14(10)18)15-17(24-8-7-23-2)16-13(22)5-6-21(16)20-15/h3-4,13,16-17,22H,5-8H2,1-2H3/t13-,16-,17+/m0/s1
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| InChIKey |
KHILPIASAKKUJG-RRQGHBQHSA-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