C216H256N36O32S2 — CID 157118216
1-(1-benzylpiperidin-4-yl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-(1-benzylpiperidin-4-yl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea;1-[1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]urea;1-[1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-[1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea;1-[2-(diethylamino)ethyl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]thiourea;1-[3-(diethylamino)propyl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]thiourea;1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-piperidin-1-ylurea (PubChem CID 157118216) has the molecular formula C216H256N36O32S2 and a molecular weight of 3932.78 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-(1-benzylpiperidin-4-yl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea;1-[1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]urea;1-[1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-[1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea;1-[2-(diethylamino)ethyl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]thiourea;1-[3-(diethylamino)propyl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]thiourea;1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-piperidin-1-ylurea.
| Compound Name | 1-(1-benzylpiperidin-4-yl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-(1-benzylpiperidin-4-yl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea;1-[1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]urea;1-[1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-[1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea;1-[2-(diethylamino)ethyl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]thiourea;1-[3-(diethylamino)propyl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]thiourea;1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-piperidin-1-ylurea |
|---|---|
| PubChem CID | 157118216 |
| Molecular Formula | C216H256N36O32S2 |
| Molecular Weight | 3932.78 g/mol |
| Exact Mass | 3929.90 |
| IUPAC Name | 1-(1-benzylpiperidin-4-yl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-(1-benzylpiperidin-4-yl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea;1-[1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]urea;1-[1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea;1-[1-(cyclohexylmethyl)pyrrolidin-3-yl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea;1-[2-(diethylamino)ethyl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]thiourea;1-[3-(diethylamino)propyl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]thiourea;1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-piperidin-1-ylurea |
| SMILES | CCN(CC)CCCNC(=S)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1.CCN(CC)CCNC(=S)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1.COc1cc2nccc(Oc3ccc(NC(=O)NC4CCN(CC5CCCCC5)C4)cc3)c2cc1OC.COc1cc2nccc(Oc3ccc(NC(=O)NC4CCN(Cc5ccccc5)CC4)cc3)c2cc1OC.COc1cc2nccc(Oc3ccc(NC(=O)NN4CCCCC4)cc3)c2cc1OC.COc1cc2ncnc(Oc3ccc(NC(=O)NC4CCN(CC5CCCCC5)C4)c([N+](=O)[O-])c3)c2cc1OC.COc1cc2ncnc(Oc3ccc(NC(=O)NC4CCN(CC5CCCCC5)C4)cc3)c2cc1OC.COc1cc2ncnc(Oc3ccc(NC(=O)NC4CCN(Cc5ccccc5)CC4)cc3)c2cc1OC |
| InChI | InChI=1S/C30H32N4O4.C29H31N5O4.C29H36N4O4.C28H34N6O6.C28H35N5O4.C25H32N4O3S.C24H30N4O3S.C23H26N4O4/c1-36-28-18-25-26(19-29(28)37-2)31-15-12-27(25)38-24-10-8-22(9-11-24)32-30(35)33-23-13-16-34(17-14-23)20-21-6-4-3-5-7-21;1-36-26-16-24-25(17-27(26)37-2)30-19-31-28(24)38-23-10-8-21(9-11-23)32-29(35)33-22-12-14-34(15-13-22)18-20-6-4-3-5-7-20;1-35-27-16-24-25(17-28(27)36-2)30-14-12-26(24)37-23-10-8-21(9-11-23)31-29(34)32-22-13-15-33(19-22)18-20-6-4-3-5-7-20;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;1-35-25-14-23-24(15-26(25)36-2)29-18-30-27(23)37-22-10-8-20(9-11-22)31-28(34)32-21-12-13-33(17-21)16-19-6-4-3-5-7-19;1-5-29(6-2)15-7-13-27-25(33)28-18-8-10-19(11-9-18)32-22-12-14-26-21-17-24(31-4)23(30-3)16-20(21)22;1-5-28(6-2)14-13-26-24(32)27-17-7-9-18(10-8-17)31-21-11-12-25-20-16-23(30-4)22(29-3)15-19(20)21;1-29-21-14-18-19(15-22(21)30-2)24-11-10-20(18)31-17-8-6-16(7-9-17)25-23(28)26-27-12-4-3-5-13-27/h3-12,15,18-19,23H,13-14,16-17,20H2,1-2H3,(H2,32,33,35);3-11,16-17,19,22H,12-15,18H2,1-2H3,(H2,32,33,35);8-12,14,16-17,20,22H,3-7,13,15,18-19H2,1-2H3,(H2,31,32,34);8-9,12-14,17-19H,3-7,10-11,15-16H2,1-2H3,(H2,31,32,35);8-11,14-15,18-19,21H,3-7,12-13,16-17H2,1-2H3,(H2,31,32,34);8-12,14,16-17H,5-7,13,15H2,1-4H3,(H2,27,28,33);7-12,15-16H,5-6,13-14H2,1-4H3,(H2,26,27,32);6-11,14-15H,3-5,12-13H2,1-2H3,(H2,25,26,28) |
| InChIKey | AHQOCWKVJIEOGO-UHFFFAOYSA-N |
| XLogP | 41.52 |
| TPSA | 727.27 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 53 |
| Rotatable Bonds | 68 |
| Heavy Atoms | 286 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3932.78 |
| LogP ≤ 5 | 41.52 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 53 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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