General Information of the Compound
| Compound ID |
CP0291608
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| Compound Name |
3,4-Dihydro-6-ethynyl-2-[4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl]isoquinolin-1(2H)-one
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| Structure |
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| Formula |
C26H31N3O2
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| Molecular Weight |
417.553
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| Canonical SMILES |
COc1ccccc1N1CCN(CCCCN2CCc3cc(ccc3C2=O)C#C)CC1
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| InChI |
InChI=1S/C26H31N3O2/c1-3-21-10-11-23-22(20-21)12-15-29(26(23)30)14-7-6-13-27-16-18-28(19-17-27)24-8-4-5-9-25(24)31-2/h1,4-5,8-11,20H,6-7,12-19H2,2H3
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| InChIKey |
XKAIELUQYYUCFN-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: PT01005, D(2) dopamine receptor
Protein ID: PT00943, D(3) dopamine receptor
Protein ID: PT01161, D(4) dopamine receptor