About [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol
[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol (PubChem CID 74221527) has the molecular formula C32H28Cl2N6O
and a molecular weight of 583.52 g/mol. Its IUPAC name is [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol.
Molecular Properties
| Compound Name | [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol |
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| PubChem CID | 74221527 |
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| Molecular Formula | C32H28Cl2N6O |
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| Molecular Weight | 583.52 g/mol |
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| Exact Mass | 582.17 |
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| IUPAC Name | [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol |
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| SMILES | CN(C)c1ccc(C(O)(c2ccc3nc(Cl)c(Cc4ccc(-n5cccn5)cc4)c(Cl)c3c2)c2cncn2C)cc1 |
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| InChI | InChI=1S/C32H28Cl2N6O/c1-38(2)24-12-7-22(8-13-24)32(41,29-19-35-20-39(29)3)23-9-14-28-26(18-23)30(33)27(31(34)37-28)17-21-5-10-25(11-6-21)40-16-4-15-36-40/h4-16,18-20,41H,17H2,1-3H3 |
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| InChIKey | XJIYGWJODWNNBE-UHFFFAOYSA-N |
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| XLogP | 6.40 |
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| TPSA | 72.00 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 583.52 |
| LogP ≤ 5 | 6.40 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol?
The IUPAC name of [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol (CID 74221527) is [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol.
What is the SMILES notation for [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol?
The canonical SMILES for [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol is CN(C)c1ccc(C(O)(c2ccc3nc(Cl)c(Cc4ccc(-n5cccn5)cc4)c(Cl)c3c2)c2cncn2C)cc1.
What is the InChIKey of [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol?
The InChIKey is XJIYGWJODWNNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2N6O/c1-38(2)24-12-7-22(8-13-24)32(41,29-19-35-20-39(29)3)23-9-14-28-26(18-23)30(33)27(31(34)37-28)17-21-5-10-25(11-6-21)40-16-4-15-36-40/h4-16,18-20,41H,17H2,1-3H3.
What are the key properties of [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol?
[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol has a molecular weight of 583.52 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-[4-(dimethylamino)phenyl]-(3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 74221527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).