About 3-[4-(dimethylamino)-2-(5,6-dimethyl-3-pyridinyl)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile
3-[4-(dimethylamino)-2-(5,6-dimethyl-3-pyridinyl)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile (PubChem CID 155542704) has the molecular formula C31H33FN4O3
and a molecular weight of 528.63 g/mol. Its IUPAC name is 3-[4-(dimethylamino)-2-(5,6-dimethyl-3-pyridinyl)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile.
Molecular Properties
| Compound Name | 3-[4-(dimethylamino)-2-(5,6-dimethyl-3-pyridinyl)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile |
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| PubChem CID | 155542704 |
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| Molecular Formula | C31H33FN4O3 |
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| Molecular Weight | 528.63 g/mol |
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| Exact Mass | 528.25 |
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| IUPAC Name | 3-[4-(dimethylamino)-2-(5,6-dimethyl-3-pyridinyl)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile |
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| SMILES | COc1cccc(C(c2cc3cc(C#N)ccc3nc2OC)C(O)(CCN(C)C)c2cnc(C)c(C)c2)c1F |
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| InChI | InChI=1S/C31H33FN4O3/c1-19-14-23(18-34-20(19)2)31(37,12-13-36(3)4)28(24-8-7-9-27(38-5)29(24)32)25-16-22-15-21(17-33)10-11-26(22)35-30(25)39-6/h7-11,14-16,18,28,37H,12-13H2,1-6H3 |
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| InChIKey | UFAWLQQWTMLMFE-UHFFFAOYSA-N |
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| XLogP | 5.25 |
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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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.63 |
| LogP ≤ 5 | 5.25 |
| 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)-2-(5,6-dimethyl-3-pyridinyl)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?
The IUPAC name of 3-[4-(dimethylamino)-2-(5,6-dimethyl-3-pyridinyl)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile (CID 155542704) is 3-[4-(dimethylamino)-2-(5,6-dimethyl-3-pyridinyl)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile.
What is the SMILES notation for 3-[4-(dimethylamino)-2-(5,6-dimethyl-3-pyridinyl)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?
The canonical SMILES for 3-[4-(dimethylamino)-2-(5,6-dimethyl-3-pyridinyl)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile is COc1cccc(C(c2cc3cc(C#N)ccc3nc2OC)C(O)(CCN(C)C)c2cnc(C)c(C)c2)c1F.
What is the InChIKey of 3-[4-(dimethylamino)-2-(5,6-dimethyl-3-pyridinyl)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?
The InChIKey is UFAWLQQWTMLMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O3/c1-19-14-23(18-34-20(19)2)31(37,12-13-36(3)4)28(24-8-7-9-27(38-5)29(24)32)25-16-22-15-21(17-33)10-11-26(22)35-30(25)39-6/h7-11,14-16,18,28,37H,12-13H2,1-6H3.
What are the key properties of 3-[4-(dimethylamino)-2-(5,6-dimethyl-3-pyridinyl)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile?
3-[4-(dimethylamino)-2-(5,6-dimethyl-3-pyridinyl)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile has a molecular weight of 528.63 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)-2-(5,6-dimethyl-3-pyridinyl)-1-(2-fluoro-3-methoxyphenyl)-2-hydroxybutyl]-2-methoxyquinoline-6-carbonitrile is sourced from PubChem (CID 155542704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).