C110H115N14O7+ — CID 123495104
1-cyclohexyl-N-[1-[3-methyl-6-[(E)-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;1-cyclohexyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;3-cyclopentyl-N-[1-[6-methoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-1-methyl-2-pyrazin-2-ylindole-6-carboxamide (PubChem CID 123495104) has the molecular formula C110H115N14O7+ and a molecular weight of 1745.22 g/mol. Its IUPAC name is 1-cyclohexyl-N-[1-[3-methyl-6-[(E)-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;1-cyclohexyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;3-cyclopentyl-N-[1-[6-methoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-1-methyl-2-pyrazin-2-ylindole-6-carboxamide.
| Compound Name | 1-cyclohexyl-N-[1-[3-methyl-6-[(E)-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;1-cyclohexyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;3-cyclopentyl-N-[1-[6-methoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-1-methyl-2-pyrazin-2-ylindole-6-carboxamide |
|---|---|
| PubChem CID | 123495104 |
| Molecular Formula | C110H115N14O7+ |
| Molecular Weight | 1745.22 g/mol |
| Exact Mass | 1743.91 |
| IUPAC Name | 1-cyclohexyl-N-[1-[3-methyl-6-[(E)-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;1-cyclohexyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;3-cyclopentyl-N-[1-[6-methoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-1-methyl-2-pyrazin-2-ylindole-6-carboxamide |
| SMILES | CC(=O)/C=C/c1ccc2c(c1)[nH]c(C1(NC(=O)c3ccc4c(c3)CC(c3ccccn3)=C4C3CCCCC3)CCC1)[n+]2C.CC(=O)/C=C/c1ccc2nc(C3(NC(=O)c4ccc5c(c4)CC(c4ccccn4)=C5C4CCCCC4)CCC3)n(C)c2c1.COc1cc2c(cc1/C=C/C(C)=O)nc(C1(NC(=O)c3ccc4c(C5CCCC5)c(-c5cnccn5)n(C)c4c3)CCC1)n2C |
| InChI | InChI=1S/2C37H38N4O2.C36H38N6O3/c1-24(42)12-13-25-14-17-33-32(21-25)39-36(41(33)2)37(18-8-19-37)40-35(43)27-15-16-29-28(22-27)23-30(31-11-6-7-20-38-31)34(29)26-9-4-3-5-10-26;1-24(42)12-13-25-14-17-32-33(21-25)41(2)36(39-32)37(18-8-19-37)40-35(43)27-15-16-29-28(22-27)23-30(31-11-6-7-20-38-31)34(29)26-9-4-3-5-10-26;1-22(43)10-11-24-18-27-30(20-31(24)45-4)42(3)35(39-27)36(14-7-15-36)40-34(44)25-12-13-26-29(19-25)41(2)33(28-21-37-16-17-38-28)32(26)23-8-5-6-9-23/h2*6-7,11-17,20-22,26H,3-5,8-10,18-19,23H2,1-2H3,(H,40,43);10-13,16-21,23H,5-9,14-15H2,1-4H3,(H,40,44)/p+1/b2*13-12+;11-10+ |
| InChIKey | RFUFYOFPDXREOR-DECCWELQSA-O |
| XLogP | 20.87 |
| TPSA | 259.54 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 131 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1745.22 |
| LogP ≤ 5 | 20.87 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 16 |
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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