General Information of the Compound
| Compound ID |
CP0237346
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| Compound Name |
4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]benzonitrile
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| Structure |
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| Formula |
C23H25N3O
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| Molecular Weight |
359.473
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| Canonical SMILES |
C[C@@H]1CCCN1CCN1CCc2c(cccc2-c2ccc(cc2)C#N)C1=O
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| InChI |
InChI=1S/C23H25N3O/c1-17-4-3-12-25(17)14-15-26-13-11-21-20(5-2-6-22(21)23(26)27)19-9-7-18(16-24)8-10-19/h2,5-10,17H,3-4,11-15H2,1H3/t17-/m1/s1
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| InChIKey |
GEKDFQFAAHBUSW-QGZVFWFLSA-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