General Information of the Compound
| Compound ID |
CP0946162
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| Compound Name |
5-(4-{3-[1-((3S,4S)-1-Cyclohexylmethyl-4-phenyl-pyrrolidin-3-ylmethyl)-4-hydroxy-piperidin-4-yl]-propyl}-phenyl)-2-methyl-1H-tetrazol-2-ium
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| Structure |
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| Formula |
C34H49N6O+
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| Molecular Weight |
557.807
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| Canonical SMILES |
C[n+]1n[nH]c(-c2ccc(CCCC3(O)CCN(C[C@H]4CN(CC5CCCCC5)C[C@@H]4c4ccccc4)CC3)cc2)n1
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| InChI |
InChI=1S/C34H48N6O/c1-38-36-33(35-37-38)30-16-14-27(15-17-30)11-8-18-34(41)19-21-39(22-20-34)24-31-25-40(23-28-9-4-2-5-10-28)26-32(31)29-12-6-3-7-13-29/h3,6-7,12-17,28,31-32,41H,2,4-5,8-11,18-26H2,1H3/p+1/t31-,32+/m0/s1
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| InChIKey |
VRWSWNLSRFRDDD-AJQTZOPKSA-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