About [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-(5-methyl-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpyrimidin-4-yl)methanone
[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-(5-methyl-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpyrimidin-4-yl)methanone (PubChem CID 54597225) has the molecular formula C29H39N5O4
and a molecular weight of 521.66 g/mol. Its IUPAC name is [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-(5-methyl-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpyrimidin-4-yl)methanone.
Molecular Properties
| Compound Name | [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-(5-methyl-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpyrimidin-4-yl)methanone |
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| PubChem CID | 54597225 |
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| Molecular Formula | C29H39N5O4 |
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| Molecular Weight | 521.66 g/mol |
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| Exact Mass | 521.30 |
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| IUPAC Name | [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-(5-methyl-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpyrimidin-4-yl)methanone |
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| SMILES | COC1COCCC1NC1CCN(C(=O)c2ncnc(N3CCC4(CC3)OCc3ccccc34)c2C)CC1 |
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| InChI | InChI=1S/C29H39N5O4/c1-20-26(28(35)34-12-7-22(8-13-34)32-24-9-16-37-18-25(24)36-2)30-19-31-27(20)33-14-10-29(11-15-33)23-6-4-3-5-21(23)17-38-29/h3-6,19,22,24-25,32H,7-18H2,1-2H3 |
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| InChIKey | YYCLYNDBMLESJH-UHFFFAOYSA-N |
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| XLogP | 2.81 |
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| TPSA | 89.05 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.66 |
| LogP ≤ 5 | 2.81 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-(5-methyl-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpyrimidin-4-yl)methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-(5-methyl-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpyrimidin-4-yl)methanone?
The IUPAC name of [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-(5-methyl-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpyrimidin-4-yl)methanone (CID 54597225) is [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-(5-methyl-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpyrimidin-4-yl)methanone.
What is the SMILES notation for [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-(5-methyl-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpyrimidin-4-yl)methanone?
The canonical SMILES for [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-(5-methyl-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpyrimidin-4-yl)methanone is COC1COCCC1NC1CCN(C(=O)c2ncnc(N3CCC4(CC3)OCc3ccccc34)c2C)CC1.
What is the InChIKey of [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-(5-methyl-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpyrimidin-4-yl)methanone?
The InChIKey is YYCLYNDBMLESJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O4/c1-20-26(28(35)34-12-7-22(8-13-34)32-24-9-16-37-18-25(24)36-2)30-19-31-27(20)33-14-10-29(11-15-33)23-6-4-3-5-21(23)17-38-29/h3-6,19,22,24-25,32H,7-18H2,1-2H3.
What are the key properties of [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-(5-methyl-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpyrimidin-4-yl)methanone?
[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-(5-methyl-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpyrimidin-4-yl)methanone has a molecular weight of 521.66 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-(5-methyl-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpyrimidin-4-yl)methanone is sourced from PubChem (CID 54597225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).