General Information of the Compound
| Compound ID |
CP0941916
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| Compound Name |
(R)-1-(4-cyanophenethyl)-3-(1-(cyclopenta-1,3-dienyl)cycloheptanecarbonyloxy)-1-azoniabicyclo[2.2.2]octane
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| Structure |
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| Formula |
C29H37N2O2+
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| Molecular Weight |
445.627
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| Canonical SMILES |
N#Cc1ccc(CC[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)cc1
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| InChI |
InChI=1S/C29H37N2O2/c30-21-24-11-9-23(10-12-24)13-18-31-19-14-25(15-20-31)27(22-31)33-28(32)29(26-7-3-4-8-26)16-5-1-2-6-17-29/h3-4,7,9-12,25,27H,1-2,5-6,8,13-20,22H2/q+1/t25?,27-,31?/m0/s1
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| InChIKey |
VDTLYHQPNZLFMJ-XCCMJPSHSA-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