C199H224N32O48S2 — CID 158326184
cycloheptyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]carbamate;cycloheptylmethyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]carbamate;1-[2-(diethylamino)ethyl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]thiourea;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]-3-(2-piperidin-1-ylethyl)thiourea;hexyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]carbamate;hex-5-yn-3-yl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]carbamate;(2-methylphenyl)methyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]carbamate;nonan-5-yl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]carbamate (PubChem CID 158326184) has the molecular formula C199H224N32O48S2 and a molecular weight of 3896.29 g/mol. Its IUPAC name is cycloheptyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]carbamate;cycloheptylmethyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]carbamate;1-[2-(diethylamino)ethyl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]thiourea;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]-3-(2-piperidin-1-ylethyl)thiourea;hexyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]carbamate;hex-5-yn-3-yl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]carbamate;(2-methylphenyl)methyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]carbamate;nonan-5-yl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]carbamate.
| Compound Name | cycloheptyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]carbamate;cycloheptylmethyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]carbamate;1-[2-(diethylamino)ethyl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]thiourea;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]-3-(2-piperidin-1-ylethyl)thiourea;hexyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]carbamate;hex-5-yn-3-yl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]carbamate;(2-methylphenyl)methyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]carbamate;nonan-5-yl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]carbamate |
|---|---|
| PubChem CID | 158326184 |
| Molecular Formula | C199H224N32O48S2 |
| Molecular Weight | 3896.29 g/mol |
| Exact Mass | 3893.55 |
| IUPAC Name | cycloheptyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]carbamate;cycloheptylmethyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]carbamate;1-[2-(diethylamino)ethyl]-3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]thiourea;1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dimethylphenyl]-3-(2-piperidin-1-ylethyl)thiourea;hexyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]carbamate;hex-5-yn-3-yl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]carbamate;(2-methylphenyl)methyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]carbamate;nonan-5-yl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]carbamate |
| SMILES | C#CCC(CC)OC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1[N+](=O)[O-].CCCCC(CCCC)OC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1[N+](=O)[O-].CCCCCCOC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1[N+](=O)[O-].CCN(CC)CCNC(=S)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(C)c1C.COc1cc2nccc(Oc3ccc(NC(=S)NCCN4CCCCC4)c(C)c3C)c2cc1OC.COc1cc2ncnc(Oc3ccc(NC(=O)OC4CCCCCC4)c([N+](=O)[O-])c3)c2cc1OC.COc1cc2ncnc(Oc3ccc(NC(=O)OCC4CCCCCC4)c([N+](=O)[O-])c3)c2cc1OC.COc1cc2ncnc(Oc3ccc(NC(=O)OCc4ccccc4C)c([N+](=O)[O-])c3)c2cc1OC |
| InChI | InChI=1S/C27H34N4O3S.C26H32N4O7.C26H34N4O3S.C25H22N4O7.C25H28N4O7.C24H26N4O7.C23H22N4O7.C23H26N4O7/c1-18-19(2)23(9-8-21(18)30-27(35)29-12-15-31-13-6-5-7-14-31)34-24-10-11-28-22-17-26(33-4)25(32-3)16-20(22)24;1-5-7-9-17(10-8-6-2)37-26(31)29-20-12-11-18(13-22(20)30(32)33)36-25-19-14-23(34-3)24(35-4)15-21(19)27-16-28-25;1-7-30(8-2)14-13-28-26(34)29-20-9-10-22(18(4)17(20)3)33-23-11-12-27-21-16-25(32-6)24(31-5)15-19(21)23;1-15-6-4-5-7-16(15)13-35-25(30)28-19-9-8-17(10-21(19)29(31)32)36-24-18-11-22(33-2)23(34-3)12-20(18)26-14-27-24;1-33-22-12-18-20(13-23(22)34-2)26-15-27-24(18)36-17-9-10-19(21(11-17)29(31)32)28-25(30)35-14-16-7-5-3-4-6-8-16;1-32-21-12-17-19(13-22(21)33-2)25-14-26-23(17)34-16-9-10-18(20(11-16)28(30)31)27-24(29)35-15-7-5-3-4-6-8-15;1-5-7-14(6-2)34-23(28)26-17-9-8-15(10-19(17)27(29)30)33-22-16-11-20(31-3)21(32-4)12-18(16)24-13-25-22;1-4-5-6-7-10-33-23(28)26-17-9-8-15(11-19(17)27(29)30)34-22-16-12-20(31-2)21(32-3)13-18(16)24-14-25-22/h8-11,16-17H,5-7,12-15H2,1-4H3,(H2,29,30,35);11-17H,5-10H2,1-4H3,(H,29,31);9-12,15-16H,7-8,13-14H2,1-6H3,(H2,28,29,34);4-12,14H,13H2,1-3H3,(H,28,30);9-13,15-16H,3-8,14H2,1-2H3,(H,28,30);9-15H,3-8H2,1-2H3,(H,27,29);1,8-14H,6-7H2,2-4H3,(H,26,28);8-9,11-14H,4-7,10H2,1-3H3,(H,26,28) |
| InChIKey | GPKZNXLXAJXFJW-UHFFFAOYSA-N |
| XLogP | 44.43 |
| TPSA | 945.40 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 66 |
| Rotatable Bonds | 74 |
| Heavy Atoms | 281 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3896.29 |
| LogP ≤ 5 | 44.43 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 66 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'} |
|---|