About [2-methyl-3-[4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamic acid
[2-methyl-3-[4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamic acid (PubChem CID 174239000) has the molecular formula C30H36N4O5
and a molecular weight of 532.64 g/mol. Its IUPAC name is [2-methyl-3-[4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamic acid.
Molecular Properties
| Compound Name | [2-methyl-3-[4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamic acid |
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| PubChem CID | 174239000 |
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| Molecular Formula | C30H36N4O5 |
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| Molecular Weight | 532.64 g/mol |
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| Exact Mass | 532.27 |
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| IUPAC Name | [2-methyl-3-[4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamic acid |
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| SMILES | CC(CNC(=O)O)COc1ccc(C(C)(C)c2ccc(OCc3ccnc(N4CC5(COC5)C4)n3)cc2)cc1 |
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| InChI | InChI=1S/C30H36N4O5/c1-21(14-32-28(35)36)15-38-25-8-4-22(5-9-25)29(2,3)23-6-10-26(11-7-23)39-16-24-12-13-31-27(33-24)34-17-30(18-34)19-37-20-30/h4-13,21,32H,14-20H2,1-3H3,(H,35,36) |
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| InChIKey | OKBLOAVZCVXZPO-UHFFFAOYSA-N |
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| XLogP | 4.50 |
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| TPSA | 106.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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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 | 532.64 |
| LogP ≤ 5 | 4.50 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [2-methyl-3-[4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-methyl-3-[4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamic acid?
The IUPAC name of [2-methyl-3-[4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamic acid (CID 174239000) is [2-methyl-3-[4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamic acid.
What is the SMILES notation for [2-methyl-3-[4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamic acid?
The canonical SMILES for [2-methyl-3-[4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamic acid is CC(CNC(=O)O)COc1ccc(C(C)(C)c2ccc(OCc3ccnc(N4CC5(COC5)C4)n3)cc2)cc1.
What is the InChIKey of [2-methyl-3-[4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamic acid?
The InChIKey is OKBLOAVZCVXZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-21(14-32-28(35)36)15-38-25-8-4-22(5-9-25)29(2,3)23-6-10-26(11-7-23)39-16-24-12-13-31-27(33-24)34-17-30(18-34)19-37-20-30/h4-13,21,32H,14-20H2,1-3H3,(H,35,36).
What are the key properties of [2-methyl-3-[4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamic acid?
[2-methyl-3-[4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamic acid has a molecular weight of 532.64 g/mol, XLogP of 4.50, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-[4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamic acid is sourced from PubChem (CID 174239000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).