General Information of the Compound
| Compound ID |
CP0452856
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| Compound Name |
1-[(3S)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-[4-(2-propan-2-ylphenyl)piperazin-1-yl]hexan-1-one
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| Structure |
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| Formula |
C34H48N4O2
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| Molecular Weight |
544.784
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| Canonical SMILES |
CC(C)c1ccccc1N1CCN(CCCCCC(=O)N2Cc3ccccc3C[C@H]2C(=O)N2CCCCC2)CC1
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| InChI |
InChI=1S/C34H48N4O2/c1-27(2)30-15-8-9-16-31(30)36-23-21-35(22-24-36)18-10-3-5-17-33(39)38-26-29-14-7-6-13-28(29)25-32(38)34(40)37-19-11-4-12-20-37/h6-9,13-16,27,32H,3-5,10-12,17-26H2,1-2H3/t32-/m0/s1
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| InChIKey |
JMXSXBDDJQXSOT-YTTGMZPUSA-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: PT00819, 5-hydroxytryptamine receptor 1A
Protein ID: PT00941, 5-hydroxytryptamine receptor 7