| CAS Number | 1414851-55-0 |
| Catalog Number | AG009FRB(AGN-PC-0WNHA7) |
| Chemical Name | N-(9-Deoxy-epi-cinchonin-9-yl)picolinamide |
| IUPAC Name | N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]pyridine-2-carboxamide |
| InChI | InChI=1S/C25H26N4O/c1-2-17-16-29-14-11-18(17)15-23(29)24(28-25(30)22-9-5-6-12-26-22)20-10-13-27-21-8-4-3-7-19(20)21/h2-10,12-13,17-18,23-24H,1,11,14-16H2,(H,28,30) |
| InChI Key | DKBSGEPCDLMFJP-UHFFFAOYSA-N |
| MDL Number | MFCD27976818 |
| Molecular Formula | C25H26N4O |
| Molecular Weight | 398.5001 |
| SMILES | [C@H](NC(=O)C1=CC=CC=N1)([C@@]2([N@@]3C[C@H](C=C)[C@](C2)(CC3)[H])[H])C=4C5=C(N=CC4)C=CC=C5 |
| Synonyms | N-[(9S)-8|A-Cinchonan-9-yl]picolinamide,
1414851-55-0,
1414851-57-2,
2-Pyridinecarboxamide, N-(9R)-cinchonan-9-yl-,
|
| Complexity | 624 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 398.211g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 398.51g/mol |
| Monoisotopic Mass | 398.211g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 58.1A^2 |
| Undefined Atom Stereocenter Count | 4 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
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Certificate of Analysis
Lot Number