C96H136N14O15 — CID 161182082
2-[(dimethylamino)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-benzofuran-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide;5-ethyl-6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide (PubChem CID 161182082) has the molecular formula C96H136N14O15 and a molecular weight of 1726.23 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-benzofuran-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide;5-ethyl-6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide.
| Compound Name | 2-[(dimethylamino)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-benzofuran-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide;5-ethyl-6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide |
|---|---|
| PubChem CID | 161182082 |
| Molecular Formula | C96H136N14O15 |
| Molecular Weight | 1726.23 g/mol |
| Exact Mass | 1725.03 |
| IUPAC Name | 2-[(dimethylamino)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-1-benzofuran-4-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-1-benzofuran-4-carboxamide;5-ethyl-6-[ethyl(oxan-4-yl)amino]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-4-carboxamide |
| SMILES | CCc1c(N(CC)C2CCOCC2)cc2oc(CN(C)C)cc2c1C(=O)NCc1c(OC)cc(C)[nH]c1=O.CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCN(C)CC3)cc2c1C(=O)NCc1c(OC)cc(C)[nH]c1=O.CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCN(CC(C)(C)O)CC3)cc2c1C(=O)NCc1c(C)cc(C)[nH]c1=O |
| InChI | InChI=1S/C35H51N5O5.C32H45N5O5.C29H40N4O5/c1-7-27-30(40(8-2)25-9-15-44-16-10-25)19-31-28(32(27)34(42)36-20-29-23(3)17-24(4)37-33(29)41)18-26(45-31)21-38-11-13-39(14-12-38)22-35(5,6)43;1-6-24-27(37(7-2)22-8-14-41-15-9-22)18-29-25(17-23(42-29)20-36-12-10-35(4)11-13-36)30(24)32(39)33-19-26-28(40-5)16-21(3)34-31(26)38;1-7-21-24(33(8-2)19-9-11-37-12-10-19)15-26-22(14-20(38-26)17-32(4)5)27(21)29(35)30-16-23-25(36-6)13-18(3)31-28(23)34/h17-19,25,43H,7-16,20-22H2,1-6H3,(H,36,42)(H,37,41);16-18,22H,6-15,19-20H2,1-5H3,(H,33,39)(H,34,38);13-15,19H,7-12,16-17H2,1-6H3,(H,30,35)(H,31,34) |
| InChIKey | USPCALWXBDDWHS-UHFFFAOYSA-N |
| XLogP | 11.80 |
| TPSA | 317.60 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 125 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1726.23 |
| LogP ≤ 5 | 11.80 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 23 |