About [4-chloro-2-[ethyl(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
[4-chloro-2-[ethyl(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol (PubChem CID 74221393) has the molecular formula C33H30Cl2N6O
and a molecular weight of 597.55 g/mol. Its IUPAC name is [4-chloro-2-[ethyl(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol.
Molecular Properties
| Compound Name | [4-chloro-2-[ethyl(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol |
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| PubChem CID | 74221393 |
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| Molecular Formula | C33H30Cl2N6O |
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| Molecular Weight | 597.55 g/mol |
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| Exact Mass | 596.19 |
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| IUPAC Name | [4-chloro-2-[ethyl(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol |
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| SMILES | CCN(C)c1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1 |
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| InChI | InChI=1S/C33H30Cl2N6O/c1-4-39(2)32-28(18-22-6-13-26(14-7-22)41-17-5-16-37-41)31(35)27-19-24(10-15-29(27)38-32)33(42,30-20-36-21-40(30)3)23-8-11-25(34)12-9-23/h5-17,19-21,42H,4,18H2,1-3H3 |
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| InChIKey | ABVIJTLJNLQKEH-UHFFFAOYSA-N |
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| XLogP | 6.79 |
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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 | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 597.55 |
| LogP ≤ 5 | 6.79 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [4-chloro-2-[ethyl(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
The IUPAC name of [4-chloro-2-[ethyl(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol (CID 74221393) is [4-chloro-2-[ethyl(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-2-[ethyl(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
The canonical SMILES for [4-chloro-2-[ethyl(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol is CCN(C)c1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of [4-chloro-2-[ethyl(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
The InChIKey is ABVIJTLJNLQKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Cl2N6O/c1-4-39(2)32-28(18-22-6-13-26(14-7-22)41-17-5-16-37-41)31(35)27-19-24(10-15-29(27)38-32)33(42,30-20-36-21-40(30)3)23-8-11-25(34)12-9-23/h5-17,19-21,42H,4,18H2,1-3H3.
What are the key properties of [4-chloro-2-[ethyl(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
[4-chloro-2-[ethyl(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol has a molecular weight of 597.55 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[ethyl(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 74221393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).