| CAS Number | 866933-46-2 |
| Catalog Number | AG00H1CW(AGN-PC-0V7ZDC) |
| Chemical Name | 1,2-Dihydro-N-[(3-endo)-8-[(2R)-2-hydroxy-3-[methyl(methylsulfonyl)amino]propyl]-8-azabicyclo[3.2.1]oct-3-yl]-1-(1-methylethyl)-2-oxo-3-quinolinecarboxamide |
| IUPAC Name | N-[8-[(2R)-2-hydroxy-3-[methyl(methylsulfonyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide |
| InChI | InChI=1S/C25H36N4O5S/c1-16(2)29-23-8-6-5-7-17(23)11-22(25(29)32)24(31)26-18-12-19-9-10-20(13-18)28(19)15-21(30)14-27(3)35(4,33)34/h5-8,11,16,18-21,30H,9-10,12-15H2,1-4H3,(H,26,31)/t18?,19?,20?,21-/m0/s1 |
| InChI Key | HXLOHDZQBKCUCR-FNNAPWSISA-N |
| MDL Number | MFCD16621124 |
| Molecular Formula | C25H36N4O5S |
| Molecular Weight | 504.6421 |
| SMILES | N1(C(C)C)C2=C(C=CC=C2)C=C(C(N[C@H]2C[C@@H]3N([C@@H](CC3)C2)C[C@@H](O)CN(C)S(C)(=O)=O)=O)C1=O |
| Synonyms | 866933-46-2,
TD 5108,
3-Quinolinecarboxamide,1,2-dihydro-N-[(3-endo)-8-[(2R)-2-hydroxy-3-[methyl(methylsulfonyl)amino]propyl]-8-azabicyclo[3.2.1]oct-3-yl]-1-(1-Methylethyl)-2-oxo-,
Velusetrag (USAN/INN),
SCHEMBL3435390,
NCGC00386685-01,
AN-26931,
D09693,
933D462,
1,2-dihydro-n-[(3-endo)-8-[(2r)-2-hydroxy-3-[methyl(methylsulfonyl)amino]propyl]-8-azabicyclo[3.2.1]oct-3-yl]-1-(1-methylethyl)-2-oxo-3-quinolinecarboxamide,
N-(8-((R)-2-hydroxy-3-(N-methylmethylsulfonamido)propyl)-8-azabicyclo[3.2.1]octan-3-yl)-1-isopropyl-2-oxo-1,2-dihydroquinoline-3-carboxamide,
N-[8-[(2R)-2-hydroxy-3-[methyl(methylsulfonyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-isopropyl-2-oxo-quinoline-3-carboxamide,
Velusetrag,
Velusetrag [USAN],
UNII-J4VNV64ARB,
Velusetrag [USAN:INN],
Serotonin 5-HT4 Receptor Agonists,
|
| Complexity | 932 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 504.241g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 504.646g/mol |
| Monoisotopic Mass | 504.241g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 119A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number