About [[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-yl]methyl-(2-methylpropanoyloxymethoxy)phosphanyl]oxymethyl 2-methylpropanoate
[[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-yl]methyl-(2-methylpropanoyloxymethoxy)phosphanyl]oxymethyl 2-methylpropanoate (PubChem CID 163399401) has the molecular formula C27H40N3O8P
and a molecular weight of 565.60 g/mol. Its IUPAC name is [[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-yl]methyl-(2-methylpropanoyloxymethoxy)phosphanyl]oxymethyl 2-methylpropanoate.
Molecular Properties
| Compound Name | [[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-yl]methyl-(2-methylpropanoyloxymethoxy)phosphanyl]oxymethyl 2-methylpropanoate |
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| PubChem CID | 163399401 |
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| Molecular Formula | C27H40N3O8P |
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| Molecular Weight | 565.60 g/mol |
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| Exact Mass | 565.26 |
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| IUPAC Name | [[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-yl]methyl-(2-methylpropanoyloxymethoxy)phosphanyl]oxymethyl 2-methylpropanoate |
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| SMILES | COc1cc2ncnc(N3CCCC(CP(OCOC(=O)C(C)C)OCOC(=O)C(C)C)CC3)c2cc1OC |
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| InChI | InChI=1S/C27H40N3O8P/c1-18(2)26(31)35-16-37-39(38-17-36-27(32)19(3)4)14-20-8-7-10-30(11-9-20)25-21-12-23(33-5)24(34-6)13-22(21)28-15-29-25/h12-13,15,18-20H,7-11,14,16-17H2,1-6H3 |
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| InChIKey | NTXIHQURCMVQHT-UHFFFAOYSA-N |
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| XLogP | 4.91 |
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| TPSA | 118.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 565.60 |
| LogP ≤ 5 | 4.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-yl]methyl-(2-methylpropanoyloxymethoxy)phosphanyl]oxymethyl 2-methylpropanoate?
The IUPAC name of [[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-yl]methyl-(2-methylpropanoyloxymethoxy)phosphanyl]oxymethyl 2-methylpropanoate (CID 163399401) is [[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-yl]methyl-(2-methylpropanoyloxymethoxy)phosphanyl]oxymethyl 2-methylpropanoate.
What is the SMILES notation for [[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-yl]methyl-(2-methylpropanoyloxymethoxy)phosphanyl]oxymethyl 2-methylpropanoate?
The canonical SMILES for [[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-yl]methyl-(2-methylpropanoyloxymethoxy)phosphanyl]oxymethyl 2-methylpropanoate is COc1cc2ncnc(N3CCCC(CP(OCOC(=O)C(C)C)OCOC(=O)C(C)C)CC3)c2cc1OC.
What is the InChIKey of [[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-yl]methyl-(2-methylpropanoyloxymethoxy)phosphanyl]oxymethyl 2-methylpropanoate?
The InChIKey is NTXIHQURCMVQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N3O8P/c1-18(2)26(31)35-16-37-39(38-17-36-27(32)19(3)4)14-20-8-7-10-30(11-9-20)25-21-12-23(33-5)24(34-6)13-22(21)28-15-29-25/h12-13,15,18-20H,7-11,14,16-17H2,1-6H3.
What are the key properties of [[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-yl]methyl-(2-methylpropanoyloxymethoxy)phosphanyl]oxymethyl 2-methylpropanoate?
[[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-yl]methyl-(2-methylpropanoyloxymethoxy)phosphanyl]oxymethyl 2-methylpropanoate has a molecular weight of 565.60 g/mol, XLogP of 4.91, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-yl]methyl-(2-methylpropanoyloxymethoxy)phosphanyl]oxymethyl 2-methylpropanoate is sourced from PubChem (CID 163399401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).