About [4-[[6-[1-(2-hydroxycyclopentyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone
[4-[[6-[1-(2-hydroxycyclopentyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone (PubChem CID 73388854) has the molecular formula C29H31N5O4
and a molecular weight of 513.60 g/mol. Its IUPAC name is [4-[[6-[1-(2-hydroxycyclopentyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[[6-[1-(2-hydroxycyclopentyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone |
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| PubChem CID | 73388854 |
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| Molecular Formula | C29H31N5O4 |
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| Molecular Weight | 513.60 g/mol |
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| Exact Mass | 513.24 |
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| IUPAC Name | [4-[[6-[1-(2-hydroxycyclopentyl)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(C4CCCC4O)c3)ccc2cn1 |
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| InChI | InChI=1S/C29H31N5O4/c1-37-23-16-33(17-23)29(36)19-8-9-24(27(11-19)38-2)32-28-12-21-10-18(6-7-20(21)13-30-28)22-14-31-34(15-22)25-4-3-5-26(25)35/h6-15,23,25-26,35H,3-5,16-17H2,1-2H3,(H,30,32) |
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| InChIKey | OEJJTGBPFAXDHG-UHFFFAOYSA-N |
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| XLogP | 4.41 |
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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 | 7 |
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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 | 513.60 |
| LogP ≤ 5 | 4.41 |
| 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-hydroxycyclopentyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone?
The IUPAC name of [4-[[6-[1-(2-hydroxycyclopentyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone (CID 73388854) is [4-[[6-[1-(2-hydroxycyclopentyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone.
What is the SMILES notation for [4-[[6-[1-(2-hydroxycyclopentyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone?
The canonical SMILES for [4-[[6-[1-(2-hydroxycyclopentyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone is COc1cc(C(=O)N2CC(OC)C2)ccc1Nc1cc2cc(-c3cnn(C4CCCC4O)c3)ccc2cn1.
What is the InChIKey of [4-[[6-[1-(2-hydroxycyclopentyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone?
The InChIKey is OEJJTGBPFAXDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-37-23-16-33(17-23)29(36)19-8-9-24(27(11-19)38-2)32-28-12-21-10-18(6-7-20(21)13-30-28)22-14-31-34(15-22)25-4-3-5-26(25)35/h6-15,23,25-26,35H,3-5,16-17H2,1-2H3,(H,30,32).
What are the key properties of [4-[[6-[1-(2-hydroxycyclopentyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone?
[4-[[6-[1-(2-hydroxycyclopentyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone has a molecular weight of 513.60 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-[1-(2-hydroxycyclopentyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(3-methoxyazetidin-1-yl)methanone is sourced from PubChem (CID 73388854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).