C172H193N21O38 — CID 161376613
N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide);bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-hydroxy-5-methylbenzamide);N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-methylbenzamide;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide;heptakis(carbon dioxide) (PubChem CID 161376613) has the molecular formula C172H193N21O38 and a molecular weight of 3162.54 g/mol. Its IUPAC name is N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide);bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-hydroxy-5-methylbenzamide);N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-methylbenzamide;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide;heptakis(carbon dioxide).
| Compound Name | N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide);bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-hydroxy-5-methylbenzamide);N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-methylbenzamide;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide;heptakis(carbon dioxide) |
|---|---|
| PubChem CID | 161376613 |
| Molecular Formula | C172H193N21O38 |
| Molecular Weight | 3162.54 g/mol |
| Exact Mass | 3160.38 |
| IUPAC Name | N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide);bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-hydroxy-5-methylbenzamide);N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-methylbenzamide;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide;heptakis(carbon dioxide) |
| SMILES | CCC(COc1cccc2nc(C)cc(N)c12)NC(=O)c1cc(C)cc(O)c1.CCC(COc1cccc2nc(C)cc(N)c12)NC(=O)c1cc(C)cc(O)c1.CCC(COc1cccc2nc(C)cc(N)c12)NC(=O)c1ccc2c(c1)OCCO2.CCC(COc1cccc2nc(C)cc(N)c12)NC(=O)c1ccc2c(c1)OCCO2.CCC(COc1cccc2nc(C)cc(N)c12)NC(=O)c1cccc(C)c1.CCCCOc1ccc(C(=O)NC(CC)COc2cccc3nc(C)cc(N)c23)cc1OC.CCCCOc1ccc(C(=O)NC(COc2cccc3nc(C)cc(N)c23)C(C)C)cc1OC.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O |
| InChI | InChI=1S/C27H35N3O4.C26H33N3O4.2C23H25N3O4.2C22H25N3O3.C22H25N3O2.7CO2/c1-6-7-13-33-23-12-11-19(15-25(23)32-5)27(31)30-22(17(2)3)16-34-24-10-8-9-21-26(24)20(28)14-18(4)29-21;1-5-7-13-32-22-12-11-18(15-24(22)31-4)26(30)29-19(6-2)16-33-23-10-8-9-21-25(23)20(27)14-17(3)28-21;2*1-3-16(26-23(27)15-7-8-19-21(12-15)29-10-9-28-19)13-30-20-6-4-5-18-22(20)17(24)11-14(2)25-18;2*1-4-16(25-22(27)15-8-13(2)9-17(26)11-15)12-28-20-7-5-6-19-21(20)18(23)10-14(3)24-19;1-4-17(25-22(26)16-8-5-7-14(2)11-16)13-27-20-10-6-9-19-21(20)18(23)12-15(3)24-19;7*2-1-3/h8-12,14-15,17,22H,6-7,13,16H2,1-5H3,(H2,28,29)(H,30,31);8-12,14-15,19H,5-7,13,16H2,1-4H3,(H2,27,28)(H,29,30);2*4-8,11-12,16H,3,9-10,13H2,1-2H3,(H2,24,25)(H,26,27);2*5-11,16,26H,4,12H2,1-3H3,(H2,23,24)(H,25,27);5-12,17H,4,13H2,1-3H3,(H2,23,24)(H,25,26);;;;;;; |
| InChIKey | VRDVODJDDRLKGW-UHFFFAOYSA-N |
| XLogP | 24.41 |
| TPSA | 893.96 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 52 |
| Rotatable Bonds | 52 |
| Heavy Atoms | 231 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3162.54 |
| LogP ≤ 5 | 24.41 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 52 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|