About (1-methylcyclopropyl) 9-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
(1-methylcyclopropyl) 9-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 53237986) has the molecular formula C23H33FN4O7S
and a molecular weight of 528.60 g/mol. Its IUPAC name is (1-methylcyclopropyl) 9-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.
Molecular Properties
| Compound Name | (1-methylcyclopropyl) 9-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate |
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| PubChem CID | 53237986 |
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| Molecular Formula | C23H33FN4O7S |
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| Molecular Weight | 528.60 g/mol |
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| Exact Mass | 528.21 |
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| IUPAC Name | (1-methylcyclopropyl) 9-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate |
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| SMILES | CCS(=O)(=O)N1CCC(Oc2ncnc(OC3C4COCC3CN(C(=O)OC3(C)CC3)C4)c2F)CC1 |
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| InChI | InChI=1S/C23H33FN4O7S/c1-3-36(30,31)28-8-4-17(5-9-28)33-20-18(24)21(26-14-25-20)34-19-15-10-27(11-16(19)13-32-12-15)22(29)35-23(2)6-7-23/h14-17,19H,3-13H2,1-2H3 |
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| InChIKey | QRGMHIDTSABVLY-UHFFFAOYSA-N |
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| XLogP | 1.82 |
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| TPSA | 120.39 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 528.60 |
| LogP ≤ 5 | 1.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze (1-methylcyclopropyl) 9-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of (1-methylcyclopropyl) 9-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 9-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 53237986) is (1-methylcyclopropyl) 9-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 9-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 9-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is CCS(=O)(=O)N1CCC(Oc2ncnc(OC3C4COCC3CN(C(=O)OC3(C)CC3)C4)c2F)CC1.
What is the InChIKey of (1-methylcyclopropyl) 9-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is QRGMHIDTSABVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4O7S/c1-3-36(30,31)28-8-4-17(5-9-28)33-20-18(24)21(26-14-25-20)34-19-15-10-27(11-16(19)13-32-12-15)22(29)35-23(2)6-7-23/h14-17,19H,3-13H2,1-2H3.
What are the key properties of (1-methylcyclopropyl) 9-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
(1-methylcyclopropyl) 9-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 528.60 g/mol, XLogP of 1.82, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 9-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 53237986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).