C169H189F18N19O12 — CID 158906046
ethyl N-[[2-[benzyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;ethyl N-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-(diethylamino)quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-piperidin-1-ylquinolin-3-yl)methyl]carbamate;methyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]carbamate (PubChem CID 158906046) has the molecular formula C169H189F18N19O12 and a molecular weight of 3020.46 g/mol. Its IUPAC name is ethyl N-[[2-[benzyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;ethyl N-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-(diethylamino)quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-piperidin-1-ylquinolin-3-yl)methyl]carbamate;methyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]carbamate.
| Compound Name | ethyl N-[[2-[benzyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;ethyl N-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-(diethylamino)quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-piperidin-1-ylquinolin-3-yl)methyl]carbamate;methyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]carbamate |
|---|---|
| PubChem CID | 158906046 |
| Molecular Formula | C169H189F18N19O12 |
| Molecular Weight | 3020.46 g/mol |
| Exact Mass | 3018.45 |
| IUPAC Name | ethyl N-[[2-[benzyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;ethyl N-[[2-[4-(cyclohexylmethyl)piperazin-1-yl]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[2-(diethylamino)quinolin-3-yl]methyl]-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate;methyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-piperidin-1-ylquinolin-3-yl)methyl]carbamate;methyl N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-N-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]carbamate |
| SMILES | CCN(CC)c1nc2ccccc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)C(=O)OC.CCN(CC1CCCC1)c1nc2ccccc2cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)C(=O)OC.CCOC(=O)N(Cc1cc(C)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N(CC)Cc1ccccc1.CCOC(=O)N(Cc1cc(C)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N1CCN(CC2CCCCC2)CC1.COC(=O)N(Cc1cc(C)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N1CCCC1.COC(=O)N(Cc1cc(C)cc(C(F)(F)F)c1)Cc1cc2ccccc2nc1N1CCCCC1 |
| InChI | InChI=1S/C33H41F3N4O2.C31H32F3N3O2.C29H34F3N3O2.C26H28F3N3O2.C25H26F3N3O2.C25H28F3N3O2/c1-3-42-32(41)40(22-26-17-24(2)18-29(19-26)33(34,35)36)23-28-20-27-11-7-8-12-30(27)37-31(28)39-15-13-38(14-16-39)21-25-9-5-4-6-10-25;1-4-36(19-23-11-7-6-8-12-23)29-26(18-25-13-9-10-14-28(25)35-29)21-37(30(38)39-5-2)20-24-15-22(3)16-27(17-24)31(32,33)34;1-4-34(17-21-9-5-6-10-21)27-24(16-23-11-7-8-12-26(23)33-27)19-35(28(36)37-3)18-22-13-20(2)14-25(15-22)29(30,31)32;1-18-12-19(14-22(13-18)26(27,28)29)16-32(25(33)34-2)17-21-15-20-8-4-5-9-23(20)30-24(21)31-10-6-3-7-11-31;1-17-11-18(13-21(12-17)25(26,27)28)15-31(24(32)33-2)16-20-14-19-7-3-4-8-22(19)29-23(20)30-9-5-6-10-30;1-5-30(6-2)23-20(14-19-9-7-8-10-22(19)29-23)16-31(24(32)33-4)15-18-11-17(3)12-21(13-18)25(26,27)28/h7-8,11-12,17-20,25H,3-6,9-10,13-16,21-23H2,1-2H3;6-18H,4-5,19-21H2,1-3H3;7-8,11-16,21H,4-6,9-10,17-19H2,1-3H3;4-5,8-9,12-15H,3,6-7,10-11,16-17H2,1-2H3;3-4,7-8,11-14H,5-6,9-10,15-16H2,1-2H3;7-14H,5-6,15-16H2,1-4H3 |
| InChIKey | JGBDEZNPWXOTCW-UHFFFAOYSA-N |
| XLogP | 40.95 |
| TPSA | 277.26 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 218 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3020.46 |
| LogP ≤ 5 | 40.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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