C136H149BBr3Cl3FN9O31Sn — CID 161082701
2-(2-amino-5-phenylphenyl)-1-[6-cyclopropyl-7-(2-methoxyethoxy)quinolin-3-yl]ethanone;5-bromo-4-fluoro-2-nitrobenzaldehyde;5-bromo-4-(2-methoxyethoxy)-2-nitrobenzaldehyde;cyclopropylboronic acid;6-cyclopropyl-7-(2-methoxyethoxy)quinoline-3-carboxylic acid;1-[6-cyclopropyl-7-(2-methoxyethoxy)quinolin-3-yl]-2-[2-(methylamino)-5-phenylphenyl]ethanone;dichlorotin;ethyl 6-bromo-7-(2-methoxyethoxy)quinoline-3-carboxylate;ethyl 6-cyclopropyl-7-(2-methoxyethoxy)quinoline-3-carboxylate;ethyl 3-ethoxybutanoate;hydrochloride (PubChem CID 161082701) has the molecular formula C136H149BBr3Cl3FN9O31Sn and a molecular weight of 2900.31 g/mol. Its IUPAC name is 2-(2-amino-5-phenylphenyl)-1-[6-cyclopropyl-7-(2-methoxyethoxy)quinolin-3-yl]ethanone;5-bromo-4-fluoro-2-nitrobenzaldehyde;5-bromo-4-(2-methoxyethoxy)-2-nitrobenzaldehyde;cyclopropylboronic acid;6-cyclopropyl-7-(2-methoxyethoxy)quinoline-3-carboxylic acid;1-[6-cyclopropyl-7-(2-methoxyethoxy)quinolin-3-yl]-2-[2-(methylamino)-5-phenylphenyl]ethanone;dichlorotin;ethyl 6-bromo-7-(2-methoxyethoxy)quinoline-3-carboxylate;ethyl 6-cyclopropyl-7-(2-methoxyethoxy)quinoline-3-carboxylate;ethyl 3-ethoxybutanoate;hydrochloride.
| Compound Name | 2-(2-amino-5-phenylphenyl)-1-[6-cyclopropyl-7-(2-methoxyethoxy)quinolin-3-yl]ethanone;5-bromo-4-fluoro-2-nitrobenzaldehyde;5-bromo-4-(2-methoxyethoxy)-2-nitrobenzaldehyde;cyclopropylboronic acid;6-cyclopropyl-7-(2-methoxyethoxy)quinoline-3-carboxylic acid;1-[6-cyclopropyl-7-(2-methoxyethoxy)quinolin-3-yl]-2-[2-(methylamino)-5-phenylphenyl]ethanone;dichlorotin;ethyl 6-bromo-7-(2-methoxyethoxy)quinoline-3-carboxylate;ethyl 6-cyclopropyl-7-(2-methoxyethoxy)quinoline-3-carboxylate;ethyl 3-ethoxybutanoate;hydrochloride |
|---|---|
| PubChem CID | 161082701 |
| Molecular Formula | C136H149BBr3Cl3FN9O31Sn |
| Molecular Weight | 2900.31 g/mol |
| Exact Mass | 2895.61 |
| IUPAC Name | 2-(2-amino-5-phenylphenyl)-1-[6-cyclopropyl-7-(2-methoxyethoxy)quinolin-3-yl]ethanone;5-bromo-4-fluoro-2-nitrobenzaldehyde;5-bromo-4-(2-methoxyethoxy)-2-nitrobenzaldehyde;cyclopropylboronic acid;6-cyclopropyl-7-(2-methoxyethoxy)quinoline-3-carboxylic acid;1-[6-cyclopropyl-7-(2-methoxyethoxy)quinolin-3-yl]-2-[2-(methylamino)-5-phenylphenyl]ethanone;dichlorotin;ethyl 6-bromo-7-(2-methoxyethoxy)quinoline-3-carboxylate;ethyl 6-cyclopropyl-7-(2-methoxyethoxy)quinoline-3-carboxylate;ethyl 3-ethoxybutanoate;hydrochloride |
| SMILES | CCOC(=O)CC(C)OCC.CCOC(=O)c1cnc2cc(OCCOC)c(Br)cc2c1.CCOC(=O)c1cnc2cc(OCCOC)c(C3CC3)cc2c1.CNc1ccc(-c2ccccc2)cc1CC(=O)c1cnc2cc(OCCOC)c(C3CC3)cc2c1.COCCOc1cc([N+](=O)[O-])c(C=O)cc1Br.COCCOc1cc2ncc(C(=O)Cc3cc(-c4ccccc4)ccc3N)cc2cc1C1CC1.COCCOc1cc2ncc(C(=O)O)cc2cc1C1CC1.Cl.Cl[Sn]Cl.O=Cc1cc(Br)c(F)cc1[N+](=O)[O-].OB(O)C1CC1 |
| InChI | InChI=1S/C30H30N2O3.C29H28N2O3.C18H21NO4.C16H17NO4.C15H16BrNO4.C10H10BrNO5.C8H16O3.C7H3BrFNO3.C3H7BO2.3ClH.Sn/c1-31-27-11-10-22(20-6-4-3-5-7-20)14-24(27)17-29(33)25-15-23-16-26(21-8-9-21)30(35-13-12-34-2)18-28(23)32-19-25;1-33-11-12-34-29-17-27-23(15-25(29)20-7-8-20)14-24(18-31-27)28(32)16-22-13-21(9-10-26(22)30)19-5-3-2-4-6-19;1-3-22-18(20)14-8-13-9-15(12-4-5-12)17(23-7-6-21-2)10-16(13)19-11-14;1-20-4-5-21-15-8-14-11(7-13(15)10-2-3-10)6-12(9-17-14)16(18)19;1-3-20-15(18)11-6-10-7-12(16)14(21-5-4-19-2)8-13(10)17-9-11;1-16-2-3-17-10-5-9(12(14)15)7(6-13)4-8(10)11;1-4-10-7(3)6-8(9)11-5-2;8-5-1-4(3-11)7(10(12)13)2-6(5)9;5-4(6)3-1-2-3;;;;/h3-7,10-11,14-16,18-19,21,31H,8-9,12-13,17H2,1-2H3;2-6,9-10,13-15,17-18,20H,7-8,11-12,16,30H2,1H3;8-12H,3-7H2,1-2H3;6-10H,2-5H2,1H3,(H,18,19);6-9H,3-5H2,1-2H3;4-6H,2-3H2,1H3;7H,4-6H2,1-3H3;1-3H;3,5-6H,1-2H2;3*1H;/q;;;;;;;;;;;;+2/p-2 |
| InChIKey | OLSBIBBCPKJLQZ-UHFFFAOYSA-L |
| XLogP | 28.34 |
| TPSA | 533.71 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 52 |
| Heavy Atoms | 185 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2900.31 |
| LogP ≤ 5 | 28.34 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 37 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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