C240H254Cl3N41O40 — CID 159519978
1-[(3R)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]urea;1-[1-[(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-[1-[(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-nitrophenyl]urea;1-[1-[(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea;1-[1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]urea;1-[1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-[1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-[(3S)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]urea (PubChem CID 159519978) has the molecular formula C240H254Cl3N41O40 and a molecular weight of 4459.28 g/mol. Its IUPAC name is 1-[(3R)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]urea;1-[1-[(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-[1-[(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-nitrophenyl]urea;1-[1-[(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea;1-[1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]urea;1-[1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-[1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-[(3S)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]urea.
| Compound Name | 1-[(3R)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]urea;1-[1-[(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-[1-[(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-nitrophenyl]urea;1-[1-[(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea;1-[1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]urea;1-[1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-[1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-[(3S)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]urea |
|---|---|
| PubChem CID | 159519978 |
| Molecular Formula | C240H254Cl3N41O40 |
| Molecular Weight | 4459.28 g/mol |
| Exact Mass | 4454.82 |
| IUPAC Name | 1-[(3R)-1-benzylpyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]urea;1-[1-[(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-[1-[(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-nitrophenyl]urea;1-[1-[(4-tert-butylphenyl)methyl]pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea;1-[1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]urea;1-[1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-[1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea;1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-[(3S)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]urea |
| SMILES | COc1cc2nccc(Oc3ccc(NC(=O)NC4CCN(Cc5ccc(C(C)(C)C)cc5)C4)c([N+](=O)[O-])c3)c2cc1OC.COc1cc2nccc(Oc3ccc(NC(=O)NC4CCN(Cc5ccc(C(C)(C)C)cc5)C4)cc3)c2cc1OC.COc1cc2nccc(Oc3ccc(NC(=O)NC4CCN(Cc5ccccc5Cl)C4)cc3)c2cc1OC.COc1cc2ncnc(Oc3ccc(NC(=O)NC4CCN(Cc5ccc(C(C)(C)C)cc5)C4)cc3)c2cc1OC.COc1cc2ncnc(Oc3ccc(NC(=O)NC4CCN(Cc5ccccc5Cl)C4)c([N+](=O)[O-])c3)c2cc1OC.COc1cc2ncnc(Oc3ccc(NC(=O)NC4CCN(Cc5ccccc5Cl)C4)cc3)c2cc1OC.COc1cc2ncnc(Oc3ccc(NC(=O)N[C@@H]4CCN(Cc5ccccc5)C4)c([N+](=O)[O-])c3)c2cc1OC.COc1cc2ncnc(Oc3ccc(NC(=O)N[C@H]4CCN(Cc5ccccc5C)C4)c([N+](=O)[O-])c3)c2cc1OC |
| InChI | InChI=1S/C33H37N5O6.C33H38N4O4.C32H37N5O4.C29H29ClN4O4.C29H30N6O6.C28H27ClN6O6.C28H28ClN5O4.C28H28N6O6/c1-33(2,3)22-8-6-21(7-9-22)19-37-15-13-23(20-37)35-32(39)36-26-11-10-24(16-28(26)38(40)41)44-29-12-14-34-27-18-31(43-5)30(42-4)17-25(27)29;1-33(2,3)23-8-6-22(7-9-23)20-37-17-15-25(21-37)36-32(38)35-24-10-12-26(13-11-24)41-29-14-16-34-28-19-31(40-5)30(39-4)18-27(28)29;1-32(2,3)22-8-6-21(7-9-22)18-37-15-14-24(19-37)36-31(38)35-23-10-12-25(13-11-23)41-30-26-16-28(39-4)29(40-5)17-27(26)33-20-34-30;1-36-27-15-23-25(16-28(27)37-2)31-13-11-26(23)38-22-9-7-20(8-10-22)32-29(35)33-21-12-14-34(18-21)17-19-5-3-4-6-24(19)30;1-18-6-4-5-7-19(18)15-34-11-10-20(16-34)32-29(36)33-23-9-8-21(12-25(23)35(37)38)41-28-22-13-26(39-2)27(40-3)14-24(22)30-17-31-28;1-39-25-12-20-23(13-26(25)40-2)30-16-31-27(20)41-19-7-8-22(24(11-19)35(37)38)33-28(36)32-18-9-10-34(15-18)14-17-5-3-4-6-21(17)29;1-36-25-13-22-24(14-26(25)37-2)30-17-31-27(22)38-21-9-7-19(8-10-21)32-28(35)33-20-11-12-34(16-20)15-18-5-3-4-6-23(18)29;1-38-25-13-21-23(14-26(25)39-2)29-17-30-27(21)40-20-8-9-22(24(12-20)34(36)37)32-28(35)31-19-10-11-33(16-19)15-18-6-4-3-5-7-18/h6-12,14,16-18,23H,13,15,19-20H2,1-5H3,(H2,35,36,39);6-14,16,18-19,25H,15,17,20-21H2,1-5H3,(H2,35,36,38);6-13,16-17,20,24H,14-15,18-19H2,1-5H3,(H2,35,36,38);3-11,13,15-16,21H,12,14,17-18H2,1-2H3,(H2,32,33,35);4-9,12-14,17,20H,10-11,15-16H2,1-3H3,(H2,32,33,36);3-8,11-13,16,18H,9-10,14-15H2,1-2H3,(H2,32,33,36);3-10,13-14,17,20H,11-12,15-16H2,1-2H3,(H2,32,33,35);3-9,12-14,17,19H,10-11,15-16H2,1-2H3,(H2,31,32,35)/t;;;;20-;;;19-/m....0..1/s1 |
| InChIKey | MBRLJKLQIVFEEQ-ZIMRVNOJSA-N |
| XLogP | 46.29 |
| TPSA | 916.61 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 61 |
| Rotatable Bonds | 68 |
| Heavy Atoms | 324 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4459.28 |
| LogP ≤ 5 | 46.29 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 61 |