| Catalog Number | ACM743461656 |
| CAS | 743461-65-6 |
| IUPAC Name | [1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate |
| Synonyms | Batefenterol;743461-65-6;UNII-1IAT42T80T;TD-5959;GSK961081A;GSK961081;1IAT42T80T;743461-65-6 (free base);(R)-1-(3-((2-Chloro-4-(((2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl)amino)methyl)-5-methoxyphenyl)amino)-3-oxopropyl)piperidin-4-yl [1,1'-biphenyl]-2-ylcarbamate;Batefenterol [USAN:INN];Batefenterol (USAN);SCHEMBL384465;CHEMBL3039518;GSK-961081; Batefenterol;[1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;EX-A2812;GSK-961081A;BDBM50084437;ZINC96941866;AKOS030632997;CS-6282;DB12526;SB16749;AC-29873;HY-12980;J3.522.159J;D10545;Q27252454;(R)-1-(3-((2-Chloro-4-(((2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl)amino)methyl)-5-methoxyphenyl)amino)-3-oxopropyl)piperidin-4-yl [1,1-biphenyl]-2-ylcarbamate;1-(3-((2-Chloro-4-((((2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl)amino)methyl)-5-methoxyphenyl)amino)-3-oxopropyl)piperidin-4-yl (biphenyl-2-yl)carbamate;Biphenyl-2-ylcarbamic acid 1-[2-(2-chloro-4-{[(r)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethylamino]methyl}-5-methoxyphenylcarbamoyl)-ethyl]piperidin-4-yl ester;Carbamic acid, N-(1,1'-biphenyl)-2-yl-, 1-(3-((2-chloro-4-((((2R)-2-(1,2-dihydro-8-hydroxy-2-oxo-5-quinolinyl)-2-hydroxyethyl)amino)methyl)-5-methoxyphenyl)amino)-3-oxopropyl)-4-piperidinyl ester |
| Molecular Weight | 740.2g/mol |
| Molecular Formula | C40H42ClN5O7 |
| Canonical SMILES | COC1=CC(=C(C=C1CNCC(C2=C3C=CC(=O)NC3=C(C=C2)O)O)Cl)NC(=O)CCN4CCC(CC4)OC(=O)NC5=CC=CC=C5C6=CC=CC=C6 |
| InChI | InChI=1S/C40H42ClN5O7/c1-52-36-22-33(31(41)21-26(36)23-42-24-35(48)29-11-13-34(47)39-30(29)12-14-37(49)45-39)43-38(50)17-20-46-18-15-27(16-19-46)53-40(51)44-32-10-6-5-9-28(32)25-7-3-2-4-8-25/h2-14,21-22,27,35,42,47-48H,15-20,23-24H2,1H3,(H,43,50)(H,44,51)(H,45,49)/t35-/m0/s1 |
| InChI Key | URWYQGVSPQJGGB-DHUJRADRSA-N |
| Complexity | 1230 |
| Covalently-Bonded Unit Count | 1 |
| Exact Mass | 739.2772764g/mol |
| Heavy Atom Count | 53 |
| Hydrogen Bond Acceptor Count | 9 |
| Monoisotopic Mass | 739.2772764g/mol |
| Rotatable Bond Count | 14 |
| Topological Polar Surface Area | 162Ų |
| UNII | 1IAT42T80T |
| X Log P3 | 4.4 |