| CAS Number | 1273579-40-0 |
| Catalog Number | AG009CAI |
| Chemical Name | ROCK-II inhibitor |
| IUPAC Name | (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide |
| InChI | InChI=1S/C24H28N4O4/c1-28(2)8-9-31-23-12-16(19-13-25-26-14-19)4-6-21(23)27-24(29)18-10-17-11-20(30-3)5-7-22(17)32-15-18/h4-7,11-14,18H,8-10,15H2,1-3H3,(H,25,26)(H,27,29)/t18-/m0/s1 |
| InChI Key | ROFMCPHQNWGXGE-SFHVURJKSA-N |
| MDL Number | MFCD23098792 |
| Molecular Formula | C24H28N4O4 |
| Molecular Weight | 436.5035 |
| SMILES | CN(CCOC1=C(C=CC(=C1)C=1C=NNC1)NC(=O)[C@@H]1COC2=CC=C(C=C2C1)OC)C |
| Synonyms | chroman 1,
1273579-40-0,
ROCK-II inhibitor,
CHEMBL3221807,
DTXSID70735357,
3543AH,
ZINC40935311,
AKOS030526378,
CS-0775,
NCGC00378883-01,
HY-15392,
W-5996,
(3S)-N-{2-[2-(Dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl}-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide,
C24H28N4O4,
|
| Complexity | 607 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 436.211g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 436.512g/mol |
| Monoisotopic Mass | 436.211g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 88.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number