About methyl 4-[[3-[[3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanoyl]amino]-4-pyridinyl]oxy]cyclohexane-1-carboxylate
methyl 4-[[3-[[3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanoyl]amino]-4-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 90382378) has the molecular formula C20H29FN6O5
and a molecular weight of 452.49 g/mol. Its IUPAC name is methyl 4-[[3-[[3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanoyl]amino]-4-pyridinyl]oxy]cyclohexane-1-carboxylate.
Molecular Properties
| Compound Name | methyl 4-[[3-[[3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanoyl]amino]-4-pyridinyl]oxy]cyclohexane-1-carboxylate |
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| PubChem CID | 90382378 |
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| Molecular Formula | C20H29FN6O5 |
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| Molecular Weight | 452.49 g/mol |
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| Exact Mass | 452.22 |
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| IUPAC Name | methyl 4-[[3-[[3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanoyl]amino]-4-pyridinyl]oxy]cyclohexane-1-carboxylate |
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| SMILES | COC(=O)C1CCC(Oc2ccncc2NC(=O)C(C(N)N=O)C2NCC(F)CN2)CC1 |
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| InChI | InChI=1S/C20H29FN6O5/c1-31-20(29)11-2-4-13(5-3-11)32-15-6-7-23-10-14(15)26-19(28)16(17(22)27-30)18-24-8-12(21)9-25-18/h6-7,10-13,16-18,24-25H,2-5,8-9,22H2,1H3,(H,26,28) |
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| InChIKey | GXXMROYJLWQZHX-UHFFFAOYSA-N |
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| XLogP | 0.66 |
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| TPSA | 157.03 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 452.49 |
| LogP ≤ 5 | 0.66 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[[3-[[3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanoyl]amino]-4-pyridinyl]oxy]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[3-[[3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanoyl]amino]-4-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 90382378) is methyl 4-[[3-[[3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanoyl]amino]-4-pyridinyl]oxy]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[3-[[3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanoyl]amino]-4-pyridinyl]oxy]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[3-[[3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanoyl]amino]-4-pyridinyl]oxy]cyclohexane-1-carboxylate is COC(=O)C1CCC(Oc2ccncc2NC(=O)C(C(N)N=O)C2NCC(F)CN2)CC1.
What is the InChIKey of methyl 4-[[3-[[3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanoyl]amino]-4-pyridinyl]oxy]cyclohexane-1-carboxylate?
The InChIKey is GXXMROYJLWQZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN6O5/c1-31-20(29)11-2-4-13(5-3-11)32-15-6-7-23-10-14(15)26-19(28)16(17(22)27-30)18-24-8-12(21)9-25-18/h6-7,10-13,16-18,24-25H,2-5,8-9,22H2,1H3,(H,26,28).
What are the key properties of methyl 4-[[3-[[3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanoyl]amino]-4-pyridinyl]oxy]cyclohexane-1-carboxylate?
methyl 4-[[3-[[3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanoyl]amino]-4-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 452.49 g/mol, XLogP of 0.66, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[[3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanoyl]amino]-4-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 90382378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).