General Information of the Compound
| Compound ID |
CP0936033
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| Compound Name |
(R)-3-(1-(cyclopenta-1,3-dienyl)cycloheptanecarbonyloxy)-1-(2-oxo-2-(phenylamino)ethyl)-1-azoniabicyclo[2.2.2]octane
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| Structure |
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| Formula |
C28H37N2O3+
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| Molecular Weight |
449.615
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| Canonical SMILES |
O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccccc1
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| InChI |
InChI=1S/C28H36N2O3/c31-26(29-24-12-4-3-5-13-24)21-30-18-14-22(15-19-30)25(20-30)33-27(32)28(23-10-6-7-11-23)16-8-1-2-9-17-28/h3-7,10,12-13,22,25H,1-2,8-9,11,14-21H2/p+1/t22?,25-,30?/m0/s1
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| InChIKey |
KHCXXQYHUVQGEE-DZHMJCDGSA-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