About 2-methyl-4-[[6-(1-methylimidazol-4-yl)-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one
2-methyl-4-[[6-(1-methylimidazol-4-yl)-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one (PubChem CID 118058699) has the molecular formula C29H27N7O3
and a molecular weight of 521.58 g/mol. Its IUPAC name is 2-methyl-4-[[6-(1-methylimidazol-4-yl)-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one.
Molecular Properties
| Compound Name | 2-methyl-4-[[6-(1-methylimidazol-4-yl)-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one |
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| PubChem CID | 118058699 |
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| Molecular Formula | C29H27N7O3 |
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| Molecular Weight | 521.58 g/mol |
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| Exact Mass | 521.22 |
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| IUPAC Name | 2-methyl-4-[[6-(1-methylimidazol-4-yl)-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one |
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| SMILES | Cc1cc2n(Cc3nc(OCC4CCOC4)c4cc(-c5cn(C)cn5)ccc4n3)c(=O)c3ccccc3n2n1 |
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| InChI | InChI=1S/C29H27N7O3/c1-18-11-27-35(29(37)21-5-3-4-6-25(21)36(27)33-18)14-26-31-23-8-7-20(24-13-34(2)17-30-24)12-22(23)28(32-26)39-16-19-9-10-38-15-19/h3-8,11-13,17,19H,9-10,14-16H2,1-2H3 |
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| InChIKey | REUJFQDQMCBBCZ-UHFFFAOYSA-N |
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| XLogP | 3.76 |
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| TPSA | 101.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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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 | 521.58 |
| LogP ≤ 5 | 3.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 2-methyl-4-[[6-(1-methylimidazol-4-yl)-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one?
The IUPAC name of 2-methyl-4-[[6-(1-methylimidazol-4-yl)-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one (CID 118058699) is 2-methyl-4-[[6-(1-methylimidazol-4-yl)-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one.
What is the SMILES notation for 2-methyl-4-[[6-(1-methylimidazol-4-yl)-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one?
The canonical SMILES for 2-methyl-4-[[6-(1-methylimidazol-4-yl)-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one is Cc1cc2n(Cc3nc(OCC4CCOC4)c4cc(-c5cn(C)cn5)ccc4n3)c(=O)c3ccccc3n2n1.
What is the InChIKey of 2-methyl-4-[[6-(1-methylimidazol-4-yl)-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one?
The InChIKey is REUJFQDQMCBBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O3/c1-18-11-27-35(29(37)21-5-3-4-6-25(21)36(27)33-18)14-26-31-23-8-7-20(24-13-34(2)17-30-24)12-22(23)28(32-26)39-16-19-9-10-38-15-19/h3-8,11-13,17,19H,9-10,14-16H2,1-2H3.
What are the key properties of 2-methyl-4-[[6-(1-methylimidazol-4-yl)-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one?
2-methyl-4-[[6-(1-methylimidazol-4-yl)-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one has a molecular weight of 521.58 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[6-(1-methylimidazol-4-yl)-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one is sourced from PubChem (CID 118058699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).