About 1-[4-[3-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol
1-[4-[3-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 73388610) has the molecular formula C30H34N6O3
and a molecular weight of 526.64 g/mol. Its IUPAC name is 1-[4-[3-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol.
Molecular Properties
| Compound Name | 1-[4-[3-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol |
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| PubChem CID | 73388610 |
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| Molecular Formula | C30H34N6O3 |
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| Molecular Weight | 526.64 g/mol |
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| Exact Mass | 526.27 |
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| IUPAC Name | 1-[4-[3-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol |
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| SMILES | COCCn1c(-c2ccc(Nc3cc4cc(-c5cnn(CC(C)(C)O)c5)ccc4cn3)c(OC)c2)cnc1C |
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| InChI | InChI=1S/C30H34N6O3/c1-20-31-17-27(36(20)10-11-38-4)22-8-9-26(28(13-22)39-5)34-29-14-24-12-21(6-7-23(24)15-32-29)25-16-33-35(18-25)19-30(2,3)37/h6-9,12-18,37H,10-11,19H2,1-5H3,(H,32,34) |
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| InChIKey | XRNZMGMECKTGRZ-UHFFFAOYSA-N |
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| XLogP | 5.44 |
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| TPSA | 99.25 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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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 | 526.64 |
| LogP ≤ 5 | 5.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[3-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[3-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol (CID 73388610) is 1-[4-[3-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[3-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[3-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol is COCCn1c(-c2ccc(Nc3cc4cc(-c5cnn(CC(C)(C)O)c5)ccc4cn3)c(OC)c2)cnc1C.
What is the InChIKey of 1-[4-[3-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is XRNZMGMECKTGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-20-31-17-27(36(20)10-11-38-4)22-8-9-26(28(13-22)39-5)34-29-14-24-12-21(6-7-23(24)15-32-29)25-16-33-35(18-25)19-30(2,3)37/h6-9,12-18,37H,10-11,19H2,1-5H3,(H,32,34).
What are the key properties of 1-[4-[3-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
1-[4-[3-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 526.64 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 73388610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).