About (5-bromo-1-methylpyrrolo[2,3-c]pyridin-2-yl)-[6-[(dimethylamino)methyl]-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
(5-bromo-1-methylpyrrolo[2,3-c]pyridin-2-yl)-[6-[(dimethylamino)methyl]-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 78210300) has the molecular formula C22H25BrN4O
and a molecular weight of 441.37 g/mol. Its IUPAC name is (5-bromo-1-methylpyrrolo[2,3-c]pyridin-2-yl)-[6-[(dimethylamino)methyl]-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
Molecular Properties
| Compound Name | (5-bromo-1-methylpyrrolo[2,3-c]pyridin-2-yl)-[6-[(dimethylamino)methyl]-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone |
|---|
| PubChem CID | 78210300 |
|---|
| Molecular Formula | C22H25BrN4O |
|---|
| Molecular Weight | 441.37 g/mol |
|---|
| Exact Mass | 440.12 |
|---|
| IUPAC Name | (5-bromo-1-methylpyrrolo[2,3-c]pyridin-2-yl)-[6-[(dimethylamino)methyl]-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone |
|---|
| SMILES | CC1CN(C(=O)c2cc3cc(Br)ncc3n2C)Cc2ccc(CN(C)C)cc21 |
|---|
| InChI | InChI=1S/C22H25BrN4O/c1-14-11-27(13-16-6-5-15(7-18(14)16)12-25(2)3)22(28)19-8-17-9-21(23)24-10-20(17)26(19)4/h5-10,14H,11-13H2,1-4H3 |
|---|
| InChIKey | BSGIKRCNMBTGEB-UHFFFAOYSA-N |
|---|
| XLogP | 4.16 |
|---|
| TPSA | 41.37 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 3 |
|---|
| Heavy Atoms | 28 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 441.37 |
| LogP ≤ 5 | 4.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
|---|
Analyze (5-bromo-1-methylpyrrolo[2,3-c]pyridin-2-yl)-[6-[(dimethylamino)methyl]-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (5-bromo-1-methylpyrrolo[2,3-c]pyridin-2-yl)-[6-[(dimethylamino)methyl]-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (5-bromo-1-methylpyrrolo[2,3-c]pyridin-2-yl)-[6-[(dimethylamino)methyl]-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 78210300) is (5-bromo-1-methylpyrrolo[2,3-c]pyridin-2-yl)-[6-[(dimethylamino)methyl]-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (5-bromo-1-methylpyrrolo[2,3-c]pyridin-2-yl)-[6-[(dimethylamino)methyl]-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (5-bromo-1-methylpyrrolo[2,3-c]pyridin-2-yl)-[6-[(dimethylamino)methyl]-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CC1CN(C(=O)c2cc3cc(Br)ncc3n2C)Cc2ccc(CN(C)C)cc21.
What is the InChIKey of (5-bromo-1-methylpyrrolo[2,3-c]pyridin-2-yl)-[6-[(dimethylamino)methyl]-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is BSGIKRCNMBTGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O/c1-14-11-27(13-16-6-5-15(7-18(14)16)12-25(2)3)22(28)19-8-17-9-21(23)24-10-20(17)26(19)4/h5-10,14H,11-13H2,1-4H3.
What are the key properties of (5-bromo-1-methylpyrrolo[2,3-c]pyridin-2-yl)-[6-[(dimethylamino)methyl]-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(5-bromo-1-methylpyrrolo[2,3-c]pyridin-2-yl)-[6-[(dimethylamino)methyl]-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 441.37 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-methylpyrrolo[2,3-c]pyridin-2-yl)-[6-[(dimethylamino)methyl]-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 78210300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).