General Information of the Compound
| Compound ID |
CP0474514
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| Compound Name |
(E)-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-3-(2-nitrophenyl)prop-2-enamide
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| Structure |
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| Formula |
C28H29N3O5
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| Molecular Weight |
487.556
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| Canonical SMILES |
COc1cc2CCN(CCc3ccc(NC(=O)\C=C\c4ccccc4[N+]([O-])=O)cc3)Cc2cc1OC
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| InChI |
InChI=1S/C28H29N3O5/c1-35-26-17-22-14-16-30(19-23(22)18-27(26)36-2)15-13-20-7-10-24(11-8-20)29-28(32)12-9-21-5-3-4-6-25(21)31(33)34/h3-12,17-18H,13-16,19H2,1-2H3,(H,29,32)/b12-9+
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| InChIKey |
VFBAMLGLZJGKAV-FMIVXFBMSA-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