C106H104N22O12 — CID 157221389
ethyl N-[6-[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea (PubChem CID 157221389) has the molecular formula C106H104N22O12 and a molecular weight of 1878.14 g/mol. Its IUPAC name is ethyl N-[6-[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea.
| Compound Name | ethyl N-[6-[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea |
|---|---|
| PubChem CID | 157221389 |
| Molecular Formula | C106H104N22O12 |
| Molecular Weight | 1878.14 g/mol |
| Exact Mass | 1876.82 |
| IUPAC Name | ethyl N-[6-[1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methyl-3-oxo-1H-isoindol-5-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea |
| SMILES | CCNC(=O)Nc1nc2c(-c3ccccn3)cc(-c3ccc4c(c3)C(=O)N(C)C4)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ccccn3)cc(-c3cc(C)n(C(C)c4cccc(OC)c4)c(=O)c3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ccccn3)cc(-c3cc(C)n(CC4CCCN4CC)c(=O)c3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ccccn3)cc(-c3ccc4c(c3)C(=O)N(C)C4)cc2[nH]1 |
| InChI | InChI=1S/C30H29N5O4.C28H32N6O3.C24H22N6O2.C24H21N5O3/c1-5-39-30(37)34-29-32-26-16-22(15-24(28(26)33-29)25-11-6-7-12-31-25)21-13-18(2)35(27(36)17-21)19(3)20-9-8-10-23(14-20)38-4;1-4-33-12-8-9-21(33)17-34-18(3)13-19(16-25(34)35)20-14-22(23-10-6-7-11-29-23)26-24(15-20)30-27(31-26)32-28(36)37-5-2;1-3-25-24(32)29-23-27-20-12-16(11-18(21(20)28-23)19-6-4-5-9-26-19)14-7-8-15-13-30(2)22(31)17(15)10-14;1-3-32-24(31)28-23-26-20-12-16(11-18(21(20)27-23)19-6-4-5-9-25-19)14-7-8-15-13-29(2)22(30)17(15)10-14/h6-17,19H,5H2,1-4H3,(H2,32,33,34,37);6-7,10-11,13-16,21H,4-5,8-9,12,17H2,1-3H3,(H2,30,31,32,36);4-12H,3,13H2,1-2H3,(H3,25,27,28,29,32);4-12H,3,13H2,1-2H3,(H2,26,27,28,31) |
| InChIKey | ATANTSQOCFWGTE-UHFFFAOYSA-N |
| XLogP | 19.23 |
| TPSA | 419.49 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 140 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1878.14 |
| LogP ≤ 5 | 19.23 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 23 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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