General Information of the Compound
| Compound ID |
CP0408605
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| Compound Name |
(S)-2-(4-Isopropoxy-pyridine-2-carbonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid (4-pentyl-phenyl)-amide
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| Structure |
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| Formula |
C30H35N3O3
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| Molecular Weight |
485.628
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| Canonical SMILES |
CCCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2cc(OC(C)C)ccn2)cc1
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| InChI |
InChI=1S/C30H35N3O3/c1-4-5-6-9-22-12-14-25(15-13-22)32-29(34)28-18-23-10-7-8-11-24(23)20-33(28)30(35)27-19-26(16-17-31-27)36-21(2)3/h7-8,10-17,19,21,28H,4-6,9,18,20H2,1-3H3,(H,32,34)/t28-/m0/s1
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| InChIKey |
IXCNPYDLBSNFGK-NDEPHWFRSA-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