General Information of the Compound
| Compound ID |
CP0107545
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| Compound Name |
(3S,4aS,6S,8aR)-6-[2-(1H-Tetrazol-5-yl)-phenoxy]-decahydro-isoquinoline-3-carboxylic acid isobutyl ester
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| Structure |
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| Formula |
C21H29N5O3
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| Molecular Weight |
399.495
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| Canonical SMILES |
CC(C)COC(=O)[C@@H]1C[C@H]2C[C@H](CC[C@H]2CN1)Oc1ccccc1-c1nnn[nH]1
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| InChI |
InChI=1S/C21H29N5O3/c1-13(2)12-28-21(27)18-10-15-9-16(8-7-14(15)11-22-18)29-19-6-4-3-5-17(19)20-23-25-26-24-20/h3-6,13-16,18,22H,7-12H2,1-2H3,(H,23,24,25,26)/t14-,15+,16-,18-/m0/s1
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| InChIKey |
ZOQOMMJLTPWGSU-DFGXFYAUSA-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