C147H140N20O12 — CID 160958009
1-cyclohexyl-2-(3-phenylquinoxalin-6-yl)benzimidazole-5-carboxylic acid;1-[1-cyclohexyl-2-(3-phenylquinoxalin-6-yl)benzimidazol-5-yl]ethanone;ethyl 3-amino-4-(cyclohexylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(3-phenylquinoxaline-6-carbonyl)amino]benzoate;ethyl 1-cyclohexyl-2-(3-phenylquinoxalin-6-yl)benzimidazole-5-carboxylate;3-phenylquinoxaline-6-carboxylic acid (PubChem CID 160958009) has the molecular formula C147H140N20O12 and a molecular weight of 2378.86 g/mol. Its IUPAC name is 1-cyclohexyl-2-(3-phenylquinoxalin-6-yl)benzimidazole-5-carboxylic acid;1-[1-cyclohexyl-2-(3-phenylquinoxalin-6-yl)benzimidazol-5-yl]ethanone;ethyl 3-amino-4-(cyclohexylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(3-phenylquinoxaline-6-carbonyl)amino]benzoate;ethyl 1-cyclohexyl-2-(3-phenylquinoxalin-6-yl)benzimidazole-5-carboxylate;3-phenylquinoxaline-6-carboxylic acid.
| Compound Name | 1-cyclohexyl-2-(3-phenylquinoxalin-6-yl)benzimidazole-5-carboxylic acid;1-[1-cyclohexyl-2-(3-phenylquinoxalin-6-yl)benzimidazol-5-yl]ethanone;ethyl 3-amino-4-(cyclohexylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(3-phenylquinoxaline-6-carbonyl)amino]benzoate;ethyl 1-cyclohexyl-2-(3-phenylquinoxalin-6-yl)benzimidazole-5-carboxylate;3-phenylquinoxaline-6-carboxylic acid |
|---|---|
| PubChem CID | 160958009 |
| Molecular Formula | C147H140N20O12 |
| Molecular Weight | 2378.86 g/mol |
| Exact Mass | 2377.10 |
| IUPAC Name | 1-cyclohexyl-2-(3-phenylquinoxalin-6-yl)benzimidazole-5-carboxylic acid;1-[1-cyclohexyl-2-(3-phenylquinoxalin-6-yl)benzimidazol-5-yl]ethanone;ethyl 3-amino-4-(cyclohexylamino)benzoate;ethyl 4-(cyclohexylamino)-3-[(3-phenylquinoxaline-6-carbonyl)amino]benzoate;ethyl 1-cyclohexyl-2-(3-phenylquinoxalin-6-yl)benzimidazole-5-carboxylate;3-phenylquinoxaline-6-carboxylic acid |
| SMILES | CC(=O)c1ccc2c(c1)nc(-c1ccc3ncc(-c4ccccc4)nc3c1)n2C1CCCCC1.CCOC(=O)c1ccc(NC2CCCCC2)c(N)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NC(=O)c2ccc3ncc(-c4ccccc4)nc3c2)c1.CCOC(=O)c1ccc2c(c1)nc(-c1ccc3ncc(-c4ccccc4)nc3c1)n2C1CCCCC1.O=C(O)c1ccc2c(c1)nc(-c1ccc3ncc(-c4ccccc4)nc3c1)n2C1CCCCC1.O=C(O)c1ccc2ncc(-c3ccccc3)nc2c1 |
| InChI | InChI=1S/C30H30N4O3.C30H28N4O2.C29H26N4O.C28H24N4O2.C15H10N2O2.C15H22N2O2/c1-2-37-30(36)22-14-16-25(32-23-11-7-4-8-12-23)27(18-22)34-29(35)21-13-15-24-26(17-21)33-28(19-31-24)20-9-5-3-6-10-20;1-2-36-30(35)22-14-16-28-26(18-22)33-29(34(28)23-11-7-4-8-12-23)21-13-15-24-25(17-21)32-27(19-31-24)20-9-5-3-6-10-20;1-19(34)21-13-15-28-26(16-21)32-29(33(28)23-10-6-3-7-11-23)22-12-14-24-25(17-22)31-27(18-30-24)20-8-4-2-5-9-20;33-28(34)20-12-14-26-24(16-20)31-27(32(26)21-9-5-2-6-10-21)19-11-13-22-23(15-19)30-25(17-29-22)18-7-3-1-4-8-18;18-15(19)11-6-7-12-13(8-11)17-14(9-16-12)10-4-2-1-3-5-10;1-2-19-15(18)11-8-9-14(13(16)10-11)17-12-6-4-3-5-7-12/h3,5-6,9-10,13-19,23,32H,2,4,7-8,11-12H2,1H3,(H,34,35);3,5-6,9-10,13-19,23H,2,4,7-8,11-12H2,1H3;2,4-5,8-9,12-18,23H,3,6-7,10-11H2,1H3;1,3-4,7-8,11-17,21H,2,5-6,9-10H2,(H,33,34);1-9H,(H,18,19);8-10,12,17H,2-7,16H2,1H3 |
| InChIKey | SWQMXXSVKNYMKZ-UHFFFAOYSA-N |
| XLogP | 33.19 |
| TPSA | 432.11 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 179 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2378.86 |
| LogP ≤ 5 | 33.19 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 29 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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