About 2-(1-benzofuran-2-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol
2-(1-benzofuran-2-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol (PubChem CID 130406800) has the molecular formula C31H32BrN3O5
and a molecular weight of 606.52 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol.
Molecular Properties
| Compound Name | 2-(1-benzofuran-2-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol |
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| PubChem CID | 130406800 |
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| Molecular Formula | C31H32BrN3O5 |
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| Molecular Weight | 606.52 g/mol |
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| Exact Mass | 605.15 |
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| IUPAC Name | 2-(1-benzofuran-2-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol |
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| SMILES | COc1nc2ccc(Br)cc2cc1C(c1ccnc(OC)c1OC)C(O)(CCN(C)C)c1cc2ccccc2o1 |
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| InChI | InChI=1S/C31H32BrN3O5/c1-35(2)15-13-31(36,26-18-19-8-6-7-9-25(19)40-26)27(22-12-14-33-30(39-5)28(22)37-3)23-17-20-16-21(32)10-11-24(20)34-29(23)38-4/h6-12,14,16-18,27,36H,13,15H2,1-5H3 |
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| InChIKey | PDOISTVVCHXKAI-UHFFFAOYSA-N |
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| XLogP | 6.14 |
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| TPSA | 90.08 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 606.52 |
| LogP ≤ 5 | 6.14 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-(1-benzofuran-2-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol?
The IUPAC name of 2-(1-benzofuran-2-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol (CID 130406800) is 2-(1-benzofuran-2-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol?
The canonical SMILES for 2-(1-benzofuran-2-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol is COc1nc2ccc(Br)cc2cc1C(c1ccnc(OC)c1OC)C(O)(CCN(C)C)c1cc2ccccc2o1.
What is the InChIKey of 2-(1-benzofuran-2-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol?
The InChIKey is PDOISTVVCHXKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrN3O5/c1-35(2)15-13-31(36,26-18-19-8-6-7-9-25(19)40-26)27(22-12-14-33-30(39-5)28(22)37-3)23-17-20-16-21(32)10-11-24(20)34-29(23)38-4/h6-12,14,16-18,27,36H,13,15H2,1-5H3.
What are the key properties of 2-(1-benzofuran-2-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol?
2-(1-benzofuran-2-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol has a molecular weight of 606.52 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-1-(6-bromo-2-methoxyquinolin-3-yl)-1-(2,3-dimethoxy-4-pyridinyl)-4-(dimethylamino)butan-2-ol is sourced from PubChem (CID 130406800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).