General Information of the Compound
| Compound ID |
CP0470595
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| Compound Name |
1-[(4aS,8S,8aR)-4-ethyl-8-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(3,4-dichlorophenyl)ethanone
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| Structure |
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| Formula |
C22H31Cl2N3O
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| Molecular Weight |
424.416
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| Canonical SMILES |
CCN1CCN([C@@H]2[C@H](CCC[C@H]12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
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| InChI |
InChI=1S/C22H31Cl2N3O/c1-2-25-12-13-27(21(28)15-16-8-9-17(23)18(24)14-16)22-19(25)6-5-7-20(22)26-10-3-4-11-26/h8-9,14,19-20,22H,2-7,10-13,15H2,1H3/t19-,20-,22-/m0/s1
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| InChIKey |
IPKVFDXSTVEXOJ-ONTIZHBOSA-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