General Information of the Compound
| Compound ID |
CP0414616
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| Compound Name |
3-[2-[3-[3-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propoxy]propoxy]propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-N,N-dimethylpropan-1-amine
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| Structure |
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| Formula |
C42H53N3O2
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| Molecular Weight |
631.905
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| Canonical SMILES |
CN(C)CCCN1c2ccccc2CCc2ccc(CCCOCCCOCCCN3c4ccccc4CCc4ccccc34)cc12
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| InChI |
InChI=1S/C42H53N3O2/c1-43(2)26-10-27-45-41-19-8-5-16-37(41)24-25-38-21-20-34(33-42(38)45)13-9-29-46-31-12-32-47-30-11-28-44-39-17-6-3-14-35(39)22-23-36-15-4-7-18-40(36)44/h3-8,14-21,33H,9-13,22-32H2,1-2H3
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| InChIKey |
NDULAFSPRLMDAI-UHFFFAOYSA-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