About N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]isoquinolin-3-amine
N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]isoquinolin-3-amine (PubChem CID 73388432) has the molecular formula C29H30N6O2
and a molecular weight of 494.60 g/mol. Its IUPAC name is N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]isoquinolin-3-amine.
Molecular Properties
| Compound Name | N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]isoquinolin-3-amine |
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| PubChem CID | 73388432 |
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| Molecular Formula | C29H30N6O2 |
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| Molecular Weight | 494.60 g/mol |
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| Exact Mass | 494.24 |
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| IUPAC Name | N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]isoquinolin-3-amine |
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| SMILES | COc1cc(-c2cnc(C)n2C)ccc1Nc1cc2cc(-c3cnn(CC4(C)COC4)c3)ccc2cn1 |
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| InChI | InChI=1S/C29H30N6O2/c1-19-30-14-26(34(19)3)21-7-8-25(27(10-21)36-4)33-28-11-23-9-20(5-6-22(23)12-31-28)24-13-32-35(15-24)16-29(2)17-37-18-29/h5-15H,16-18H2,1-4H3,(H,31,33) |
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| InChIKey | PJFRJNQKQZKKKJ-UHFFFAOYSA-N |
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| XLogP | 5.60 |
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| TPSA | 79.02 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 494.60 |
| LogP ≤ 5 | 5.60 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]isoquinolin-3-amine?
The IUPAC name of N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]isoquinolin-3-amine (CID 73388432) is N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]isoquinolin-3-amine.
What is the SMILES notation for N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]isoquinolin-3-amine?
The canonical SMILES for N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]isoquinolin-3-amine is COc1cc(-c2cnc(C)n2C)ccc1Nc1cc2cc(-c3cnn(CC4(C)COC4)c3)ccc2cn1.
What is the InChIKey of N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]isoquinolin-3-amine?
The InChIKey is PJFRJNQKQZKKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2/c1-19-30-14-26(34(19)3)21-7-8-25(27(10-21)36-4)33-28-11-23-9-20(5-6-22(23)12-31-28)24-13-32-35(15-24)16-29(2)17-37-18-29/h5-15H,16-18H2,1-4H3,(H,31,33).
What are the key properties of N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]isoquinolin-3-amine?
N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]isoquinolin-3-amine has a molecular weight of 494.60 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-6-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]isoquinolin-3-amine is sourced from PubChem (CID 73388432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).