| CAS Number | 1443748-47-7 |
| Catalog Number | AG001JES(AGN-PC-0WNV32) |
| Chemical Name | (R)-3-(4-(Adamantane-1-carbonyl)-3-methylpiperazin-1-yl)picolinonitrile |
| IUPAC Name | 3-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-2-carbonitrile |
| 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 |
| InChI Key | NRWYEXCPHKZKIR-NOCBQHASSA-N |
| MDL Number | MFCD30182286 |
| Molecular Formula | C22H28N4O |
| Molecular Weight | 364.4839 |
| SMILES | C12(CC3CC(CC(C1)C3)C2)C(=O)N2[C@@H](CN(CC2)C=2C(=NC=CC2)C#N)C |
| Synonyms | CHEMBL2397347,
1443748-47-7,
BDBM50436506,
ZINC96272425,
2-Pyridinecarbonitrile, 3-[(3R)-3-methyl-4-(tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)-1-piperazinyl]-,
NRWYEXCPHKZKIR-NOCBQHASSA-N,
3-[(3R)-3-methyl-4-[(4-methyladamantan-1-yl)carbonyl]piperazin-1-yl]pyridine-2-carbonitrile,
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| Complexity | 611 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 364.226g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 364.493g/mol |
| Monoisotopic Mass | 364.226g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 60.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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