C109H143Br5ClN19O16 — CID 160551790
6-bromo-4-chloro-3-nitroquinoline;8-bromo-3-methyl-1-(4-propylcyclohexyl)imidazo[4,5-c]quinolin-2-one;tert-butyl N-[[4-[(3-amino-6-bromoquinolin-4-yl)amino]cyclohexyl]methyl]carbamate;tert-butyl N-[(4-aminocyclohexyl)methyl]carbamate;tert-butyl N-[[4-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)cyclohexyl]methyl]carbamate;ethyl acetate (PubChem CID 160551790) has the molecular formula C109H143Br5ClN19O16 and a molecular weight of 2410.43 g/mol. Its IUPAC name is 6-bromo-4-chloro-3-nitroquinoline;8-bromo-3-methyl-1-(4-propylcyclohexyl)imidazo[4,5-c]quinolin-2-one;tert-butyl N-[[4-[(3-amino-6-bromoquinolin-4-yl)amino]cyclohexyl]methyl]carbamate;tert-butyl N-[(4-aminocyclohexyl)methyl]carbamate;tert-butyl N-[[4-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)cyclohexyl]methyl]carbamate;ethyl acetate.
| Compound Name | 6-bromo-4-chloro-3-nitroquinoline;8-bromo-3-methyl-1-(4-propylcyclohexyl)imidazo[4,5-c]quinolin-2-one;tert-butyl N-[[4-[(3-amino-6-bromoquinolin-4-yl)amino]cyclohexyl]methyl]carbamate;tert-butyl N-[(4-aminocyclohexyl)methyl]carbamate;tert-butyl N-[[4-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)cyclohexyl]methyl]carbamate;ethyl acetate |
|---|---|
| PubChem CID | 160551790 |
| Molecular Formula | C109H143Br5ClN19O16 |
| Molecular Weight | 2410.43 g/mol |
| Exact Mass | 2403.66 |
| IUPAC Name | 6-bromo-4-chloro-3-nitroquinoline;8-bromo-3-methyl-1-(4-propylcyclohexyl)imidazo[4,5-c]quinolin-2-one;tert-butyl N-[[4-[(3-amino-6-bromoquinolin-4-yl)amino]cyclohexyl]methyl]carbamate;tert-butyl N-[(4-aminocyclohexyl)methyl]carbamate;tert-butyl N-[[4-[(6-bromo-3-nitroquinolin-4-yl)amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)cyclohexyl]methyl]carbamate;ethyl acetate |
| SMILES | CC(C)(C)OC(=O)NCC1CCC(N)CC1.CC(C)(C)OC(=O)NCC1CCC(Nc2c(N)cnc3ccc(Br)cc23)CC1.CC(C)(C)OC(=O)NCC1CCC(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)CC1.CC(C)(C)OC(=O)NCC1CCC(n2c(=O)[nH]c3cnc4ccc(Br)cc4c32)CC1.CCCC1CCC(n2c(=O)n(C)c3cnc4ccc(Br)cc4c32)CC1.CCOC(C)=O.O=[N+]([O-])c1cnc2ccc(Br)cc2c1Cl |
| InChI | InChI=1S/C22H27BrN4O3.C21H27BrN4O4.C21H29BrN4O2.C20H24BrN3O.C12H24N2O2.C9H4BrClN2O2.C4H8O2/c1-22(2,3)30-21(29)25-11-13-4-7-15(8-5-13)27-19-16-10-14(23)6-9-17(16)24-12-18(19)26-20(27)28;1-21(2,3)30-20(27)24-11-13-4-7-15(8-5-13)25-19-16-10-14(22)6-9-17(16)23-12-18(19)26(28)29;1-21(2,3)28-20(27)25-11-13-4-7-15(8-5-13)26-19-16-10-14(22)6-9-18(16)24-12-17(19)23;1-3-4-13-5-8-15(9-6-13)24-19-16-11-14(21)7-10-17(16)22-12-18(19)23(2)20(24)25;1-12(2,3)16-11(15)14-8-9-4-6-10(13)7-5-9;10-5-1-2-7-6(3-5)9(11)8(4-12-7)13(14)15;1-3-6-4(2)5/h6,9-10,12-13,15H,4-5,7-8,11H2,1-3H3,(H,25,29)(H,26,28);6,9-10,12-13,15H,4-5,7-8,11H2,1-3H3,(H,23,25)(H,24,27);6,9-10,12-13,15H,4-5,7-8,11,23H2,1-3H3,(H,24,26)(H,25,27);7,10-13,15H,3-6,8-9H2,1-2H3;9-10H,4-8,13H2,1-3H3,(H,14,15);1-4H;3H2,1-2H3 |
| InChIKey | QYEDSWQWQMYSLQ-UHFFFAOYSA-N |
| XLogP | 26.71 |
| TPSA | 471.17 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 150 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2410.43 |
| LogP ≤ 5 | 26.71 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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