C186H240Cl5N13O15 — CID 158460174
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(cyclohexylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(methyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(dipropylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[methyl(2-methylpropyl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[methyl(propan-2-yl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 158460174) has the molecular formula C186H240Cl5N13O15 and a molecular weight of 3075.31 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(cyclohexylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(methyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(dipropylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[methyl(2-methylpropyl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[methyl(propan-2-yl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one.
| Compound Name | 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(cyclohexylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(methyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(dipropylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[methyl(2-methylpropyl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[methyl(propan-2-yl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one |
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| PubChem CID | 158460174 |
| Molecular Formula | C186H240Cl5N13O15 |
| Molecular Weight | 3075.31 g/mol |
| Exact Mass | 3070.69 |
| IUPAC Name | 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(cyclohexylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(methyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(dipropylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[methyl(2-methylpropyl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[methyl(propan-2-yl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one |
| SMILES | CCCN(CCC)C1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(O[C@H](C)CC)cc4C3c3ccc(Cl)cc3)cc2)CC1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(C)C3CCCCC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)NC3CCCCC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCC(N(C)C(C)C)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCC(N(C)CC(C)C)CC3)cc1)C2c1ccc(Cl)cc1 |
| InChI | InChI=1S/C40H54ClN3O3.C39H52ClN3O3.C38H50ClN3O3.C35H43ClN2O3.C34H41ClN2O3/c1-7-22-43(23-8-2)34-16-10-29(11-17-34)27-42(5)33-18-20-35(21-19-33)44-39(45)25-31-24-37(46-6)38(47-28(4)9-3)26-36(31)40(44)30-12-14-32(41)15-13-30;1-8-27(4)46-37-23-35-30(21-36(37)45-7)22-38(44)43(39(35)29-11-13-31(40)14-12-29)34-19-17-33(18-20-34)42(6)25-28-9-15-32(16-10-28)41(5)24-26(2)3;1-8-26(4)45-36-23-34-29(21-35(36)44-7)22-37(43)42(38(34)28-11-13-30(39)14-12-28)33-19-17-31(18-20-33)40(5)24-27-9-15-32(16-10-27)41(6)25(2)3;1-6-23(2)41-33-22-31-27(20-32(33)40-5)21-34(39)38(35(31)26-12-16-28(36)17-13-26)30-18-14-25(15-19-30)24(3)37(4)29-10-8-7-9-11-29;1-5-22(2)40-32-21-30-26(19-31(32)39-4)20-33(38)37(34(30)25-11-15-27(35)16-12-25)29-17-13-24(14-18-29)23(3)36-28-9-7-6-8-10-28/h12-15,18-21,24,26,28-29,34,40H,7-11,16-17,22-23,25,27H2,1-6H3;11-14,17-21,23,26-28,32,39H,8-10,15-16,22,24-25H2,1-7H3;11-14,17-21,23,25-27,32,38H,8-10,15-16,22,24H2,1-7H3;12-20,22-24,29,35H,6-11,21H2,1-5H3;11-19,21-23,28,34,36H,5-10,20H2,1-4H3/t28-,29?,34?,40?;27-,28?,32?,39?;26-,27?,32?,38?;23-,24?,35?;22-,23?,34?/m11111/s1 |
| InChIKey | HFBMXNRQDXGWLM-ZJYBTGPGSA-N |
| XLogP | 43.37 |
| TPSA | 228.56 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 55 |
| Heavy Atoms | 219 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3075.31 |
| LogP ≤ 5 | 43.37 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 23 |
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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