| CAS Number | 853910-61-9 |
| Catalog Number | AG00G7AP(AGN-PC-0V0D8K) |
| Chemical Name | 2-Methyl-2-[4-[3-methyl-2-oxo-8-[(pyridin-3-yl)ethynyl]-2,3-dihydroimidazo[4,5-c]quinolin-1-yl]phenyl]propionitrile |
| IUPAC Name | 2-methyl-2-[4-[3-methyl-2-oxo-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile |
| InChI | InChI=1S/C28H21N5O/c1-28(2,18-29)21-9-11-22(12-10-21)33-26-23-15-19(6-7-20-5-4-14-30-16-20)8-13-24(23)31-17-25(26)32(3)27(33)34/h4-5,8-17H,1-3H3 |
| InChI Key | ISHNPDWTQUXPSY-UHFFFAOYSA-N |
| MDL Number | MFCD17215199 |
| Molecular Formula | C28H21N5O |
| Molecular Weight | 443.4992 |
| SMILES | N#CC(c1ccc(cc1)n1c(=O)n(c2c1c1cc(C#Cc3cccnc3)ccc1nc2)C)(C)C |
| Synonyms | CHEMBL255592,
853910-61-9,
NVP-BBD130,
NVP-BBD130/,
SCHEMBL5655178,
BBD 130,
DTXSID60471893,
ABP000485,
BDBM50372472,
ZINC29127351,
BCP9001008,
NCGC00386573-01,
FT-0741234,
2-Methyl-2-[4-(3-methyl-2-oxo-8-pyridin-3ylethynyl-2,3-dihydro-imidazo[4,5-c]quinolin-1-yl)-phenyl]-propionitrile,
CID11751126,
CID 11751126,
|
| Complexity | 884 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 443.175g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 443.51g/mol |
| Monoisotopic Mass | 443.175g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 73.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number