| CAS Number | 2131184-57-9 |
| Catalog Number | AG01FNFM(AGN-PC-3H4BEM) |
| Chemical Name | VU 661013 |
| IUPAC Name | 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid |
| InChI | InChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-27-28-11-12-30(40)34(33-23(4)42-44(7)24(33)5)36(28)46-22(3)18-45(38(47)37(27)46)32-19-43(6)31-13-10-25(39(48)49)17-29(31)32/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3,(H,48,49)/t22-/m1/s1 |
| InChI Key | BSAYHBZFNXDOIJ-JOCHJYFZSA-N |
| MDL Number | MFCD31746898 |
| Molecular Formula | C39H39Cl2N5O4 |
| Molecular Weight | 712.6641 |
| SMILES | C[C@H]1N2C3=C(C4=C(C)N(C)N=C4C)C(Cl)=CC=C3C(CCCOC5=CC(C)=C(C(C)=C5)Cl)=C2C(N(C(C6=C7)=CN(C)C6=CC=C7C(O)=O)C1)=O |
| Synonyms | VU0661013,
2131184-57-9,
VU661013,
HY-112859,
CS-0067148,
3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-1-methyl-1H-indole-5-carboxylic acid,
KJP,
|
| Complexity | 1230 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 711.238g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 50 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 712.672g/mol |
| Monoisotopic Mass | 711.238g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 94.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 8.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number