General Information of the Compound
| Compound ID |
CP0956968
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| Compound Name |
(R)-3-(1-(cyclopenta-1,3-dienyl)cycloheptanecarbonyloxy)-1-(2-oxo-2-(pyrimidin-4-ylamino)ethyl)-1-azoniabicyclo[2.2.2]octane
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| Structure |
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| Formula |
C26H35N4O3+
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| Molecular Weight |
451.591
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| Canonical SMILES |
O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccncn1
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| InChI |
InChI=1S/C26H34N4O3/c31-24(29-23-9-14-27-19-28-23)18-30-15-10-20(11-16-30)22(17-30)33-25(32)26(21-7-3-4-8-21)12-5-1-2-6-13-26/h3-4,7,9,14,19-20,22H,1-2,5-6,8,10-13,15-18H2/p+1/t20?,22-,30?/m0/s1
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| InChIKey |
IOSUSOFDGOYOFV-HHBNHXTQSA-O
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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