General Information of the Compound
| Compound ID |
CP0409562
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| Compound Name |
4-((7R,9aS)-2-Pyrimidin-2-yl-octahydro-pyrido[1,2-a]pyrazin-7-ylmethoxy)-benzoic acid methyl ester
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| Structure |
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| Formula |
C21H26N4O3
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| Molecular Weight |
382.464
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| Canonical SMILES |
COC(=O)c1ccc(OC[C@@H]2CC[C@H]3CN(CCN3C2)c2ncccn2)cc1
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| InChI |
InChI=1S/C21H26N4O3/c1-27-20(26)17-4-7-19(8-5-17)28-15-16-3-6-18-14-25(12-11-24(18)13-16)21-22-9-2-10-23-21/h2,4-5,7-10,16,18H,3,6,11-15H2,1H3/t16-,18+/m1/s1
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| InChIKey |
XAVXJXMGRFXIFC-AEFFLSMTSA-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: PT01161, D(4) dopamine receptor