General Information of the Compound
| Compound ID |
CP0543628
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| Compound Name |
(4aS,5R,10bS)-5-(1-benzylpiperidin-4-yl)-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
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| Structure |
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| Formula |
C29H40N2O2
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| Molecular Weight |
448.651
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| Canonical SMILES |
CC(C)CCOc1ccc2N[C@H](C3CCN(Cc4ccccc4)CC3)[C@@H]3CCCO[C@@H]3c2c1
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| InChI |
InChI=1S/C29H40N2O2/c1-21(2)14-18-32-24-10-11-27-26(19-24)29-25(9-6-17-33-29)28(30-27)23-12-15-31(16-13-23)20-22-7-4-3-5-8-22/h3-5,7-8,10-11,19,21,23,25,28-30H,6,9,12-18,20H2,1-2H3/t25-,28+,29-/m0/s1
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| InChIKey |
AUOHBTZZTVQXDJ-OYFGVDPJSA-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