C108H124N20O9 — CID 157901384
2-(2-hydroxyethyl)-N-[3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-3H-benzimidazole-5-carboxamide;N-[3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-5-(3-methylpyrrol-1-yl)phenyl]-1H-indole-6-carboxamide;N-[3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-5-(3-methylpyrrol-1-yl)phenyl]-2-methyl-3H-benzimidazole-5-carboxamide;N-[3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-methyl-2H-indazole-6-carboxamide (PubChem CID 157901384) has the molecular formula C108H124N20O9 and a molecular weight of 1846.30 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-N-[3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-3H-benzimidazole-5-carboxamide;N-[3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-5-(3-methylpyrrol-1-yl)phenyl]-1H-indole-6-carboxamide;N-[3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-5-(3-methylpyrrol-1-yl)phenyl]-2-methyl-3H-benzimidazole-5-carboxamide;N-[3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-methyl-2H-indazole-6-carboxamide.
| Compound Name | 2-(2-hydroxyethyl)-N-[3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-3H-benzimidazole-5-carboxamide;N-[3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-5-(3-methylpyrrol-1-yl)phenyl]-1H-indole-6-carboxamide;N-[3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-5-(3-methylpyrrol-1-yl)phenyl]-2-methyl-3H-benzimidazole-5-carboxamide;N-[3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-methyl-2H-indazole-6-carboxamide |
|---|---|
| PubChem CID | 157901384 |
| Molecular Formula | C108H124N20O9 |
| Molecular Weight | 1846.30 g/mol |
| Exact Mass | 1845.99 |
| IUPAC Name | 2-(2-hydroxyethyl)-N-[3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-5-(4-methylimidazol-1-yl)phenyl]-3H-benzimidazole-5-carboxamide;N-[3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-5-(3-methylpyrrol-1-yl)phenyl]-1H-indole-6-carboxamide;N-[3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-5-(3-methylpyrrol-1-yl)phenyl]-2-methyl-3H-benzimidazole-5-carboxamide;N-[3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-5-(3-methylpyrrol-1-yl)phenyl]-3-methyl-2H-indazole-6-carboxamide |
| SMILES | CC1CN(CCC1O)CC2=CC(=CC(=C2)N3C=CC(=C3)C)NC(=O)C4=CC5=C(C=C4)C=CN5.CC1CN(CCC1O)CC2=CC(=CC(=C2)N3C=CC(=C3)C)NC(=O)C4=CC5=C(C=C4)N=C(N5)C.CC1CN(CCC1O)CC2=CC(=CC(=C2)N3C=CC(=C3)C)NC(=O)C4=CC5=NNC(=C5C=C4)C.CC1CN(CCC1O)CC2=CC(=CC(=C2)N3C=C(N=C3)C)NC(=O)C4=CC5=C(C=C4)N=C(N5)CCO |
| InChI | InChI=1S/C27H32N6O3.2C27H31N5O2.C27H30N4O2/c1-17-13-32(7-5-25(17)35)15-19-9-21(12-22(10-19)33-14-18(2)28-16-33)29-27(36)20-3-4-23-24(11-20)31-26(30-23)6-8-34;1-17-6-9-32(14-17)23-11-20(16-31-8-7-26(33)18(2)15-31)10-22(13-23)30-27(34)21-4-5-24-25(12-21)29-19(3)28-24;1-17-6-9-32(14-17)23-11-20(16-31-8-7-26(33)18(2)15-31)10-22(13-23)28-27(34)21-4-5-24-19(3)29-30-25(24)12-21;1-18-6-10-31(15-18)24-12-20(17-30-9-7-26(32)19(2)16-30)11-23(14-24)29-27(33)22-4-3-21-5-8-28-25(21)13-22/h3-4,9-12,14,16-17,25,34-35H,5-8,13,15H2,1-2H3,(H,29,36)(H,30,31);4-6,9-14,18,26,33H,7-8,15-16H2,1-3H3,(H,28,29)(H,30,34);4-6,9-14,18,26,33H,7-8,15-16H2,1-3H3,(H,28,34)(H,29,30);3-6,8,10-15,19,26,28,32H,7,9,16-17H2,1-2H3,(H,29,33) |
| InChIKey | DSFGDPATFPXLPR-UHFFFAOYSA-N |
| XLogP | — |
| TPSA | 365.00 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 137 |
| Complexity | 2830 |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1846.30 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 17 |