C152H142Cl4N14O15 — CID 158597589
2-[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinoline-6-carboxylic acid;2-[2-[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid;ethyl 3-amino-4-(cyclohexylamino)benzoate;ethyl 3-[[2-[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinoline-6-carbonyl]amino]-4-(cyclohexylamino)benzoate;methyl 2-[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinoline-6-carboxylate (PubChem CID 158597589) has the molecular formula C152H142Cl4N14O15 and a molecular weight of 2546.70 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinoline-6-carboxylic acid;2-[2-[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid;ethyl 3-amino-4-(cyclohexylamino)benzoate;ethyl 3-[[2-[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinoline-6-carbonyl]amino]-4-(cyclohexylamino)benzoate;methyl 2-[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinoline-6-carboxylate.
| Compound Name | 2-[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinoline-6-carboxylic acid;2-[2-[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid;ethyl 3-amino-4-(cyclohexylamino)benzoate;ethyl 3-[[2-[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinoline-6-carbonyl]amino]-4-(cyclohexylamino)benzoate;methyl 2-[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinoline-6-carboxylate |
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| PubChem CID | 158597589 |
| Molecular Formula | C152H142Cl4N14O15 |
| Molecular Weight | 2546.70 g/mol |
| Exact Mass | 2542.95 |
| IUPAC Name | 2-[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinoline-6-carboxylic acid;2-[2-[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid;ethyl 3-amino-4-(cyclohexylamino)benzoate;ethyl 3-[[2-[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinoline-6-carbonyl]amino]-4-(cyclohexylamino)benzoate;methyl 2-[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinoline-6-carboxylate |
| SMILES | CCOC(=O)c1ccc(NC2CCCCC2)c(N)c1.CCOC(=O)c1ccc(NC2CCCCC2)c(NC(=O)c2ccc3nc(-c4cc(C(=O)N5CCCC5)ccc4-c4ccc(Cl)cc4)ccc3c2)c1.COC(=O)c1ccc2nc(-c3cc(C(=O)N4CCCC4)ccc3-c3ccc(Cl)cc3)ccc2c1.O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4cc(C(=O)N5CCCC5)ccc4-c4ccc(Cl)cc4)ccc3c1)n2C1CCCCC1.O=C(O)c1ccc2nc(-c3cc(C(=O)N4CCCC4)ccc3-c3ccc(Cl)cc3)ccc2c1 |
| InChI | InChI=1S/C42H41ClN4O4.C40H35ClN4O3.C28H23ClN2O3.C27H21ClN2O3.C15H22N2O2/c1-2-51-42(50)31-15-21-38(44-33-8-4-3-5-9-33)39(26-31)46-40(48)29-14-19-36-28(24-29)13-20-37(45-36)35-25-30(41(49)47-22-6-7-23-47)12-18-34(35)27-10-16-32(43)17-11-27;41-30-14-8-25(9-15-30)32-16-10-28(39(46)44-20-4-5-21-44)23-33(32)35-18-11-26-22-27(12-17-34(26)42-35)38-43-36-24-29(40(47)48)13-19-37(36)45(38)31-6-2-1-3-7-31;1-34-28(33)21-8-12-25-19(16-21)7-13-26(30-25)24-17-20(27(32)31-14-2-3-15-31)6-11-23(24)18-4-9-22(29)10-5-18;28-21-8-3-17(4-9-21)22-10-5-19(26(31)30-13-1-2-14-30)16-23(22)25-12-6-18-15-20(27(32)33)7-11-24(18)29-25;1-2-19-15(18)11-8-9-14(13(16)10-11)17-12-6-4-3-5-7-12/h10-21,24-26,33,44H,2-9,22-23H2,1H3,(H,46,48);8-19,22-24,31H,1-7,20-21H2,(H,47,48);4-13,16-17H,2-3,14-15H2,1H3;3-12,15-16H,1-2,13-14H2,(H,32,33);8-10,12,17H,2-7,16H2,1H3 |
| InChIKey | HVFOXKKPUQFHJW-UHFFFAOYSA-N |
| XLogP | 34.90 |
| TPSA | 383.30 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 185 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2546.70 |
| LogP ≤ 5 | 34.90 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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