General Information of the Compound
| Compound ID |
CP0391159
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| Compound Name |
N-[(3S)-1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
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| Structure |
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| Formula |
C27H35N3O4
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| Molecular Weight |
465.594
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| Canonical SMILES |
O=C(N[C@H]1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)C1)c1ccc2OCOc2c1
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| InChI |
InChI=1S/C27H35N3O4/c31-27(22-7-10-25-26(17-22)34-20-33-25)28-23-11-15-30(19-23)18-21-5-8-24(9-6-21)32-16-4-14-29-12-2-1-3-13-29/h5-10,17,23H,1-4,11-16,18-20H2,(H,28,31)/t23-/m0/s1
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| InChIKey |
AVVIXBQVVAAVHK-QHCPKHFHSA-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: PT01206, Histamine H1 receptor
Protein ID: PT01194, Histamine H3 receptor