C96H104BrIN14O12 — CID 157198563
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;3-iodopyridin-2-amine;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxobutanoate;2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid (PubChem CID 157198563) has the molecular formula C96H104BrIN14O12 and a molecular weight of 1852.78 g/mol. Its IUPAC name is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;3-iodopyridin-2-amine;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxobutanoate;2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid.
| Compound Name | 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;3-iodopyridin-2-amine;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxobutanoate;2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid |
|---|---|
| PubChem CID | 157198563 |
| Molecular Formula | C96H104BrIN14O12 |
| Molecular Weight | 1852.78 g/mol |
| Exact Mass | 1850.62 |
| IUPAC Name | 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;3-iodopyridin-2-amine;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxobutanoate;2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid |
| SMILES | CC(Br)c1ccccc1.COC(=O)CC(C)=O.COC(=O)c1c(C)[nH]c2ncccc12.COC(=O)c1c(C)n(C(C)c2ccccc2)c2ncccc12.Cc1c(C(=O)O)c2cccnc2n1C(C)c1ccccc1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2c(C)n(C(C)c3ccccc3)c3ncccc23)c(=O)[nH]1.Nc1ncccc1I |
| InChI | InChI=1S/C25H26N4O2.C18H18N2O2.C17H16N2O2.C10H10N2O2.C8H9Br.C8H12N2O.C5H5IN2.C5H8O3/c1-15-13-16(2)28-24(30)21(15)14-27-25(31)22-18(4)29(23-20(22)11-8-12-26-23)17(3)19-9-6-5-7-10-19;1-12(14-8-5-4-6-9-14)20-13(2)16(18(21)22-3)15-10-7-11-19-17(15)20;1-11(13-7-4-3-5-8-13)19-12(2)15(17(20)21)14-9-6-10-18-16(14)19;1-6-8(10(13)14-2)7-4-3-5-11-9(7)12-6;1-7(9)8-5-3-2-4-6-8;1-5-3-6(2)10-8(11)7(5)4-9;6-4-2-1-3-8-5(4)7;1-4(6)3-5(7)8-2/h5-13,17H,14H2,1-4H3,(H,27,31)(H,28,30);4-12H,1-3H3;3-11H,1-2H3,(H,20,21);3-5H,1-2H3,(H,11,12);2-7H,1H3;3H,4,9H2,1-2H3,(H,10,11);1-3H,(H2,7,8);3H2,1-2H3 |
| InChIKey | AQNMRFKFHUNYLN-UHFFFAOYSA-N |
| XLogP | 18.24 |
| TPSA | 375.16 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 124 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1852.78 |
| LogP ≤ 5 | 18.24 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 21 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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