| CAS Number | 1414851-57-2 |
| Catalog Number | AG009FOH(AGN-PC-0WNHAO) |
| Chemical Name | N-(9-Deoxy-epi-cinchonidin-9-yl)picolinamide |
| IUPAC Name | N-[(S)-[(2S,4S,5R)-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)/t17-,18-,23-,24-/m0/s1 |
| InChI Key | DKBSGEPCDLMFJP-MQQADFIWSA-N |
| MDL Number | MFCD27976819 |
| Molecular Formula | C25H26N4O |
| Molecular Weight | 398.5001 |
| SMILES | C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](NC(=O)c3ccccn3)c4ccnc5ccccc45 |
| Synonyms | N-(9-Deoxy-epi-cinchonidin-9-yl)picolinamide,
1414851-57-2,
ZINC96029538,
N-[(8S,9S)-Cinchonan-9-yl]-2-pyridinecarboxamide,
|
| Complexity | 624 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 4 |
| 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 | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number