About [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol
[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol (PubChem CID 74221461) has the molecular formula C30H24Cl2N6O2
and a molecular weight of 571.47 g/mol. Its IUPAC name is [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol.
Molecular Properties
| Compound Name | [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol |
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| PubChem CID | 74221461 |
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| Molecular Formula | C30H24Cl2N6O2 |
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| Molecular Weight | 571.47 g/mol |
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| Exact Mass | 570.13 |
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| IUPAC Name | [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol |
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| SMILES | COc1ccc(C(O)(c2ccc3nc(Cl)c(Cc4ccc(-n5cccn5)cc4)c(Cl)c3c2)c2cncn2C)cn1 |
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| InChI | InChI=1S/C30H24Cl2N6O2/c1-37-18-33-17-26(37)30(39,21-7-11-27(40-2)34-16-21)20-6-10-25-23(15-20)28(31)24(29(32)36-25)14-19-4-8-22(9-5-19)38-13-3-12-35-38/h3-13,15-18,39H,14H2,1-2H3 |
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| InChIKey | FVLQPFTUUNLGLJ-UHFFFAOYSA-N |
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| XLogP | 5.74 |
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| TPSA | 90.88 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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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 | 571.47 |
| LogP ≤ 5 | 5.74 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'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]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol?
The IUPAC name of [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol (CID 74221461) is [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol.
What is the SMILES notation for [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol?
The canonical SMILES for [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol is COc1ccc(C(O)(c2ccc3nc(Cl)c(Cc4ccc(-n5cccn5)cc4)c(Cl)c3c2)c2cncn2C)cn1.
What is the InChIKey of [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol?
The InChIKey is FVLQPFTUUNLGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2N6O2/c1-37-18-33-17-26(37)30(39,21-7-11-27(40-2)34-16-21)20-6-10-25-23(15-20)28(31)24(29(32)36-25)14-19-4-8-22(9-5-19)38-13-3-12-35-38/h3-13,15-18,39H,14H2,1-2H3.
What are the key properties of [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol?
[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol has a molecular weight of 571.47 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(6-methoxy-3-pyridinyl)-(3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 74221461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).