| CAS Number | 625375-83-9 |
| Catalog Number | AG00ECET(AGN-PC-0WNHEP) |
| Chemical Name | XR9576 |
| IUPAC Name | N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide;methanesulfonic acid;trihydrate |
| InChI | InChI=1S/C38H38N4O6.2CH4O3S.3H2O/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27;2*1-5(2,3)4;;;/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43);2*1H3,(H,2,3,4);3*1H2 |
| InChI Key | MNKRYFJEUQPYTI-UHFFFAOYSA-N |
| MDL Number | MFCD25372040 |
| Molecular Formula | C40H52N4O15S2 |
| Molecular Weight | 892.9887 |
| SMILES | O.O.O.N1C2C(=CC=CC=2)C=C(C(NC2=CC(OC)=C(OC)C=C2C(NC2=CC=C(CCN3CCC4=C(C3)C=C(OC)C(OC)=C4)C=C2)=O)=O)C=1.CS(O)(=O)=O.CS(O)(=O)=O |
| Synonyms | 625375-83-9,
Tariquidar (methanesulfonate, hydrate),
Tariquidar methanesulfonate, hydrate,
Tariquidar Methanesulfonate Hydrate,
DTXSID40856149,
BCP18814,
HY-10550A,
AKOS030526862,
CS-1260,
W-6054,
Methanesulfonic acid--N-[2-({4-[2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl]phenyl}carbamoyl)-4,5-dimethoxyphenyl]quinoline-3-carboxamide--water (2/1/3),
MNKRYFJEUQPYTI-UHFFFAOYSA-N,
XR9576,
XR 9576,
A3859,
A13961,
|
| Complexity | 1130 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 6 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 892.287g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 61 |
| Hydrogen Bond Acceptor Count | 17 |
| Hydrogen Bond Donor Count | 7 |
| Isotope Atom Count | 0 |
| Molecular Weight | 892.989g/mol |
| Monoisotopic Mass | 892.287g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 240A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number