General Information of the Compound
| Compound ID |
CP0176101
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| Compound Name |
3-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-2-carbonitrile
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| Structure |
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| Formula |
C22H28N4O
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| Molecular Weight |
364.493
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| Canonical SMILES |
C[C@@H]1CN(CCN1C(=O)C12CC3CC(CC(C3)C1)C2)c1cccnc1C#N
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| InChI |
InChI=1S/C22H28N4O/c1-15-14-25(20-3-2-4-24-19(20)13-23)5-6-26(15)21(27)22-10-16-7-17(11-22)9-18(8-16)12-22/h2-4,15-18H,5-12,14H2,1H3/t15-,16?,17?,18?,22?/m1/s1
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| InChIKey |
NRWYEXCPHKZKIR-NOCBQHASSA-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