About 2-[(2-amino-2-oxoethyl)-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]acetamide;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-ethylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-morpholin-4-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
2-[(2-amino-2-oxoethyl)-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]acetamide;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-ethylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-morpholin-4-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 161435273) has the molecular formula C176H206Cl5N17O18
and a molecular weight of 3024.95 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]acetamide;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-ethylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-morpholin-4-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
Frequently Asked Questions
What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]acetamide;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-ethylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-morpholin-4-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]acetamide;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-ethylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-morpholin-4-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 161435273) is 2-[(2-amino-2-oxoethyl)-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]acetamide;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-ethylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-morpholin-4-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]acetamide;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-ethylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-morpholin-4-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]acetamide;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-ethylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-morpholin-4-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is CCN(CC1CCC(N(C)C)CC1)c1ccc(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3[C@@H]2c2ccc(Cl)cc2)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3ccncc3)cc1)[C@@H]2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3ccncc3)cc1)[C@H]2c1ccc(Cl)cc1.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N(CC(N)=O)CC(N)=O)CC3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCOCC4)CC3)cc1)C(=O)C2.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]acetamide;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-ethylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-morpholin-4-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is VYOHVRCRBKUQFN-MUHAQLDCSA-N. The full InChI is InChI=1S/C37H46ClN5O5.C37H46ClN3O4.C36H46ClN3O3.2C33H34ClN3O3/c1-23(2)48-33-19-31-26(17-32(33)47-4)18-36(46)43(37(31)25-7-9-27(38)10-8-25)30-15-13-28(14-16-30)41(3)20-24-5-11-29(12-6-24)42(21-34(39)44)22-35(40)45;1-25(2)45-35-23-33-28(21-34(35)43-4)22-36(42)41(37(33)27-7-9-29(38)10-8-27)32-15-13-30(14-16-32)39(3)24-26-5-11-31(12-6-26)40-17-19-44-20-18-40;1-7-39(23-25-8-14-29(15-9-25)38(4)5)30-16-18-31(19-17-30)40-35(41)21-27-20-33(42-6)34(43-24(2)3)22-32(27)36(40)26-10-12-28(37)13-11-26;2*1-5-22(2)40-31-20-29-25(18-30(31)39-4)19-32(38)37(33(29)24-6-8-26(34)9-7-24)28-12-10-27(11-13-28)36(3)21-23-14-16-35-17-15-23/h7-10,13-17,19,23-24,29,37H,5-6,11-12,18,20-22H2,1-4H3,(H2,39,44)(H2,40,45);7-10,13-16,21,23,25-26,31,37H,5-6,11-12,17-20,22,24H2,1-4H3;10-13,16-20,22,24-25,29,36H,7-9,14-15,21,23H2,1-6H3;2*6-18,20,22,33H,5,19,21H2,1-4H3/t24?,29?,37-;26?,31?,37-;25?,29?,36-;22-,33+;22-,33-/m00011/s1.
What are the key properties of 2-[(2-amino-2-oxoethyl)-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]acetamide;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-ethylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-morpholin-4-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
2-[(2-amino-2-oxoethyl)-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]acetamide;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-ethylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-morpholin-4-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 3024.95 g/mol, XLogP of 34.46, 50 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]acetamide;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-ethylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-morpholin-4-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 161435273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).