C122H123BClLiN15NaO20 — CID 161373845
lithium;sodium;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloroquinazoline-4-carboxylate;ethyl 2-[2-[[2-(3-ethylphenyl)quinazoline-4-carbonyl]amino]phenyl]acetate;ethyl 2-(3-ethylphenyl)quinazoline-4-carboxylate;2-(3-ethylphenyl)quinazoline-4-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;dihydroxide (PubChem CID 161373845) has the molecular formula C122H123BClLiN15NaO20 and a molecular weight of 2195.61 g/mol. Its IUPAC name is lithium;sodium;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloroquinazoline-4-carboxylate;ethyl 2-[2-[[2-(3-ethylphenyl)quinazoline-4-carbonyl]amino]phenyl]acetate;ethyl 2-(3-ethylphenyl)quinazoline-4-carboxylate;2-(3-ethylphenyl)quinazoline-4-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;dihydroxide.
| Compound Name | lithium;sodium;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloroquinazoline-4-carboxylate;ethyl 2-[2-[[2-(3-ethylphenyl)quinazoline-4-carbonyl]amino]phenyl]acetate;ethyl 2-(3-ethylphenyl)quinazoline-4-carboxylate;2-(3-ethylphenyl)quinazoline-4-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;dihydroxide |
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| PubChem CID | 161373845 |
| Molecular Formula | C122H123BClLiN15NaO20 |
| Molecular Weight | 2195.61 g/mol |
| Exact Mass | 2193.89 |
| IUPAC Name | lithium;sodium;ethyl 2-[2-[[2-[3-(aminomethyl)phenyl]quinazoline-4-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-chloroquinazoline-4-carboxylate;ethyl 2-[2-[[2-(3-ethylphenyl)quinazoline-4-carbonyl]amino]phenyl]acetate;ethyl 2-(3-ethylphenyl)quinazoline-4-carboxylate;2-(3-ethylphenyl)quinazoline-4-carboxylic acid;[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid;dihydroxide |
| SMILES | CC(C)(C)OC(=O)NCc1cccc(B(O)O)c1.CCOC(=O)Cc1ccccc1N.CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CC)c2)nc2ccccc12.CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)nc2ccccc12.CCOC(=O)c1nc(-c2cccc(CC)c2)nc2ccccc12.CCOC(=O)c1nc(Cl)nc2ccccc12.CCc1cccc(-c2nc(C(=O)O)c3ccccc3n2)c1.[Li+].[Na+].[OH-].[OH-] |
| InChI | InChI=1S/C27H25N3O3.C26H24N4O3.C19H18N2O2.C17H14N2O2.C12H18BNO4.C11H9ClN2O2.C10H13NO2.Li.Na.2H2O/c1-3-18-10-9-12-20(16-18)26-28-23-15-8-6-13-21(23)25(30-26)27(32)29-22-14-7-5-11-19(22)17-24(31)33-4-2;1-2-33-23(31)15-18-9-3-5-12-21(18)29-26(32)24-20-11-4-6-13-22(20)28-25(30-24)19-10-7-8-17(14-19)16-27;1-3-13-8-7-9-14(12-13)18-20-16-11-6-5-10-15(16)17(21-18)19(22)23-4-2;1-2-11-6-5-7-12(10-11)16-18-14-9-4-3-8-13(14)15(19-16)17(20)21;1-12(2,3)18-11(15)14-8-9-5-4-6-10(7-9)13(16)17;1-2-16-10(15)9-7-5-3-4-6-8(7)13-11(12)14-9;1-2-13-10(12)7-8-5-3-4-6-9(8)11;;;;/h5-16H,3-4,17H2,1-2H3,(H,29,32);3-14H,2,15-16,27H2,1H3,(H,29,32);5-12H,3-4H2,1-2H3;3-10H,2H2,1H3,(H,20,21);4-7,16-17H,8H2,1-3H3,(H,14,15);3-6H,2H2,1H3;3-6H,2,7,11H2,1H3;;;2*1H2/q;;;;;;;2*+1;;/p-2 |
| InChIKey | VQUYQAKAQHWCAJ-UHFFFAOYSA-L |
| XLogP | 14.80 |
| TPSA | 546.73 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 161 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2195.61 |
| LogP ≤ 5 | 14.80 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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