About 3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(3-methyl-2-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile
3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(3-methyl-2-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile (PubChem CID 155565384) has the molecular formula C30H31FN4O3
and a molecular weight of 514.60 g/mol. Its IUPAC name is 3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(3-methyl-2-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile.
Molecular Properties
| Compound Name | 3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(3-methyl-2-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile |
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| PubChem CID | 155565384 |
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| Molecular Formula | C30H31FN4O3 |
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| Molecular Weight | 514.60 g/mol |
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| Exact Mass | 514.24 |
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| IUPAC Name | 3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(3-methyl-2-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile |
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| SMILES | COc1cccc(C(c2cc3cc(C#N)ccc3nc2OC)C(O)(CCN(C)C)c2ncccc2C)c1F |
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| InChI | InChI=1S/C30H31FN4O3/c1-19-8-7-14-33-28(19)30(36,13-15-35(2)3)26(22-9-6-10-25(37-4)27(22)31)23-17-21-16-20(18-32)11-12-24(21)34-29(23)38-5/h6-12,14,16-17,26,36H,13,15H2,1-5H3 |
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| InChIKey | HVHYBMODVSXKBT-UHFFFAOYSA-N |
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| XLogP | 4.94 |
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| TPSA | 91.50 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.60 |
| LogP ≤ 5 | 4.94 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(3-methyl-2-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile?
The IUPAC name of 3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(3-methyl-2-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile (CID 155565384) is 3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(3-methyl-2-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile.
What is the SMILES notation for 3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(3-methyl-2-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile?
The canonical SMILES for 3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(3-methyl-2-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile is COc1cccc(C(c2cc3cc(C#N)ccc3nc2OC)C(O)(CCN(C)C)c2ncccc2C)c1F.
What is the InChIKey of 3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(3-methyl-2-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile?
The InChIKey is HVHYBMODVSXKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O3/c1-19-8-7-14-33-28(19)30(36,13-15-35(2)3)26(22-9-6-10-25(37-4)27(22)31)23-17-21-16-20(18-32)11-12-24(21)34-29(23)38-5/h6-12,14,16-17,26,36H,13,15H2,1-5H3.
What are the key properties of 3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(3-methyl-2-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile?
3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(3-methyl-2-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile has a molecular weight of 514.60 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxy-2-(3-methyl-2-pyridinyl)butyl]-2-methoxyquinoline-6-carbonitrile is sourced from PubChem (CID 155565384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).