General Information of the Compound
| Compound ID |
CP0248167
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| Compound Name |
benzyl 7-[4-(2-methylprop-2-enyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
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| Structure |
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| Formula |
C25H31N3O2
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| Molecular Weight |
405.542
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| Canonical SMILES |
CC(=C)CN1CCN(CC1)c1ccc2CCN(Cc2c1)C(=O)OCc1ccccc1
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| InChI |
InChI=1S/C25H31N3O2/c1-20(2)17-26-12-14-27(15-13-26)24-9-8-22-10-11-28(18-23(22)16-24)25(29)30-19-21-6-4-3-5-7-21/h3-9,16H,1,10-15,17-19H2,2H3
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| InChIKey |
BOIPWYRNMCLWCD-UHFFFAOYSA-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
Protein ID: PT02507, 5-hydroxytryptamine receptor 1E
Protein ID: PT01650, Alpha-2A adrenergic receptor
Protein ID: PT01206, Histamine H1 receptor
Protein ID: PT01357, Histamine H2 receptor
Protein ID: PT01194, Histamine H3 receptor
Protein ID: PT04903, Sigma intracellular receptor 2