About [4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(6-oxa-2-azaspiro[3.4]octan-2-yl)methanone
[4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(6-oxa-2-azaspiro[3.4]octan-2-yl)methanone (PubChem CID 73388771) has the molecular formula C30H33N5O4
and a molecular weight of 527.63 g/mol. Its IUPAC name is [4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(6-oxa-2-azaspiro[3.4]octan-2-yl)methanone.
Molecular Properties
| Compound Name | [4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(6-oxa-2-azaspiro[3.4]octan-2-yl)methanone |
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| PubChem CID | 73388771 |
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| Molecular Formula | C30H33N5O4 |
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| Molecular Weight | 527.63 g/mol |
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| Exact Mass | 527.25 |
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| IUPAC Name | [4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(6-oxa-2-azaspiro[3.4]octan-2-yl)methanone |
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| SMILES | COc1cc(C(=O)N2CC3(CCOC3)C2)ccc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1 |
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| InChI | InChI=1S/C30H33N5O4/c1-29(2,37)16-35-15-24(14-32-35)20-4-5-22-13-31-27(12-23(22)10-20)33-25-7-6-21(11-26(25)38-3)28(36)34-17-30(18-34)8-9-39-19-30/h4-7,10-15,37H,8-9,16-19H2,1-3H3,(H,31,33) |
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| InChIKey | ZODXCUDVMUSVPZ-UHFFFAOYSA-N |
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| XLogP | 4.48 |
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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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 527.63 |
| LogP ≤ 5 | 4.48 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze [4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(6-oxa-2-azaspiro[3.4]octan-2-yl)methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(6-oxa-2-azaspiro[3.4]octan-2-yl)methanone?
The IUPAC name of [4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(6-oxa-2-azaspiro[3.4]octan-2-yl)methanone (CID 73388771) is [4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(6-oxa-2-azaspiro[3.4]octan-2-yl)methanone.
What is the SMILES notation for [4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(6-oxa-2-azaspiro[3.4]octan-2-yl)methanone?
The canonical SMILES for [4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(6-oxa-2-azaspiro[3.4]octan-2-yl)methanone is COc1cc(C(=O)N2CC3(CCOC3)C2)ccc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1.
What is the InChIKey of [4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(6-oxa-2-azaspiro[3.4]octan-2-yl)methanone?
The InChIKey is ZODXCUDVMUSVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-29(2,37)16-35-15-24(14-32-35)20-4-5-22-13-31-27(12-23(22)10-20)33-25-7-6-21(11-26(25)38-3)28(36)34-17-30(18-34)8-9-39-19-30/h4-7,10-15,37H,8-9,16-19H2,1-3H3,(H,31,33).
What are the key properties of [4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(6-oxa-2-azaspiro[3.4]octan-2-yl)methanone?
[4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(6-oxa-2-azaspiro[3.4]octan-2-yl)methanone has a molecular weight of 527.63 g/mol, XLogP of 4.48, 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-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxyphenyl]-(6-oxa-2-azaspiro[3.4]octan-2-yl)methanone is sourced from PubChem (CID 73388771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).