About [4-[[6-[1-(2-hydroxy-3-methylbutyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone
[4-[[6-[1-(2-hydroxy-3-methylbutyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone (PubChem CID 73389683) has the molecular formula C29H33N5O4
and a molecular weight of 515.61 g/mol. Its IUPAC name is [4-[[6-[1-(2-hydroxy-3-methylbutyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[[6-[1-(2-hydroxy-3-methylbutyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone |
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| PubChem CID | 73389683 |
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| Molecular Formula | C29H33N5O4 |
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| Molecular Weight | 515.61 g/mol |
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| Exact Mass | 515.25 |
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| IUPAC Name | [4-[[6-[1-(2-hydroxy-3-methylbutyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone |
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| SMILES | COc1cc(C(=O)N2CC(OC)C2)ccc1Nc1cc2cc(-c3cnn(CC(O)C(C)C)c3)ccc2cn1 |
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| InChI | InChI=1S/C29H33N5O4/c1-18(2)26(35)17-34-14-23(13-31-34)19-5-6-21-12-30-28(11-22(21)9-19)32-25-8-7-20(10-27(25)38-4)29(36)33-15-24(16-33)37-3/h5-14,18,24,26,35H,15-17H2,1-4H3,(H,30,32) |
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| InChIKey | PVMJFMSGFVLAKQ-UHFFFAOYSA-N |
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| XLogP | 4.34 |
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| TPSA | 101.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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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 | 515.61 |
| LogP ≤ 5 | 4.34 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [4-[[6-[1-(2-hydroxy-3-methylbutyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone?
The IUPAC name of [4-[[6-[1-(2-hydroxy-3-methylbutyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone (CID 73389683) is [4-[[6-[1-(2-hydroxy-3-methylbutyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone.
What is the SMILES notation for [4-[[6-[1-(2-hydroxy-3-methylbutyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone?
The canonical SMILES for [4-[[6-[1-(2-hydroxy-3-methylbutyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone is COc1cc(C(=O)N2CC(OC)C2)ccc1Nc1cc2cc(-c3cnn(CC(O)C(C)C)c3)ccc2cn1.
What is the InChIKey of [4-[[6-[1-(2-hydroxy-3-methylbutyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone?
The InChIKey is PVMJFMSGFVLAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4/c1-18(2)26(35)17-34-14-23(13-31-34)19-5-6-21-12-30-28(11-22(21)9-19)32-25-8-7-20(10-27(25)38-4)29(36)33-15-24(16-33)37-3/h5-14,18,24,26,35H,15-17H2,1-4H3,(H,30,32).
What are the key properties of [4-[[6-[1-(2-hydroxy-3-methylbutyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone?
[4-[[6-[1-(2-hydroxy-3-methylbutyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone has a molecular weight of 515.61 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-[1-(2-hydroxy-3-methylbutyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone is sourced from PubChem (CID 73389683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).