About 2-[[4-[8-(5-benzylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-methoxyquinazolin-6-yl]oxymethyl]morpholine
2-[[4-[8-(5-benzylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-methoxyquinazolin-6-yl]oxymethyl]morpholine (PubChem CID 86296601) has the molecular formula C31H35N7O3
and a molecular weight of 553.67 g/mol. Its IUPAC name is 2-[[4-[8-(5-benzylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-methoxyquinazolin-6-yl]oxymethyl]morpholine.
Molecular Properties
| Compound Name | 2-[[4-[8-(5-benzylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-methoxyquinazolin-6-yl]oxymethyl]morpholine |
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| PubChem CID | 86296601 |
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| Molecular Formula | C31H35N7O3 |
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| Molecular Weight | 553.67 g/mol |
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| Exact Mass | 553.28 |
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| IUPAC Name | 2-[[4-[8-(5-benzylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-methoxyquinazolin-6-yl]oxymethyl]morpholine |
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| SMILES | COc1cc2ncnc(N3CC4CCC(C3)N4c3ncc(Cc4ccccc4)cn3)c2cc1OCC1CNCCO1 |
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| InChI | InChI=1S/C31H35N7O3/c1-39-28-13-27-26(12-29(28)41-19-25-16-32-9-10-40-25)30(36-20-35-27)37-17-23-7-8-24(18-37)38(23)31-33-14-22(15-34-31)11-21-5-3-2-4-6-21/h2-6,12-15,20,23-25,32H,7-11,16-19H2,1H3 |
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| InChIKey | OGOOWNKVLNCOOC-UHFFFAOYSA-N |
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| XLogP | 3.24 |
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| TPSA | 97.76 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 553.67 |
| LogP ≤ 5 | 3.24 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze 2-[[4-[8-(5-benzylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-methoxyquinazolin-6-yl]oxymethyl]morpholine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-[8-(5-benzylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-methoxyquinazolin-6-yl]oxymethyl]morpholine?
The IUPAC name of 2-[[4-[8-(5-benzylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-methoxyquinazolin-6-yl]oxymethyl]morpholine (CID 86296601) is 2-[[4-[8-(5-benzylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-methoxyquinazolin-6-yl]oxymethyl]morpholine.
What is the SMILES notation for 2-[[4-[8-(5-benzylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-methoxyquinazolin-6-yl]oxymethyl]morpholine?
The canonical SMILES for 2-[[4-[8-(5-benzylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-methoxyquinazolin-6-yl]oxymethyl]morpholine is COc1cc2ncnc(N3CC4CCC(C3)N4c3ncc(Cc4ccccc4)cn3)c2cc1OCC1CNCCO1.
What is the InChIKey of 2-[[4-[8-(5-benzylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-methoxyquinazolin-6-yl]oxymethyl]morpholine?
The InChIKey is OGOOWNKVLNCOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O3/c1-39-28-13-27-26(12-29(28)41-19-25-16-32-9-10-40-25)30(36-20-35-27)37-17-23-7-8-24(18-37)38(23)31-33-14-22(15-34-31)11-21-5-3-2-4-6-21/h2-6,12-15,20,23-25,32H,7-11,16-19H2,1H3.
What are the key properties of 2-[[4-[8-(5-benzylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-methoxyquinazolin-6-yl]oxymethyl]morpholine?
2-[[4-[8-(5-benzylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-methoxyquinazolin-6-yl]oxymethyl]morpholine has a molecular weight of 553.67 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[8-(5-benzylpyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-methoxyquinazolin-6-yl]oxymethyl]morpholine is sourced from PubChem (CID 86296601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).