About tert-butyl 3-[6-[[2-(3-chlorophenyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
tert-butyl 3-[6-[[2-(3-chlorophenyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58414752) has the molecular formula C28H31ClN4O4
and a molecular weight of 523.03 g/mol. Its IUPAC name is tert-butyl 3-[6-[[2-(3-chlorophenyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 3-[6-[[2-(3-chlorophenyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate |
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| PubChem CID | 58414752 |
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| Molecular Formula | C28H31ClN4O4 |
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| Molecular Weight | 523.03 g/mol |
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| Exact Mass | 522.20 |
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| IUPAC Name | tert-butyl 3-[6-[[2-(3-chlorophenyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate |
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| SMILES | Cc1c(Oc2cccnc2-c2cccc(Cl)c2)ncnc1OC1CC2CCC(C1)N2C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C28H31ClN4O4/c1-17-25(35-22-14-20-10-11-21(15-22)33(20)27(34)37-28(2,3)4)31-16-32-26(17)36-23-9-6-12-30-24(23)18-7-5-8-19(29)13-18/h5-9,12-13,16,20-22H,10-11,14-15H2,1-4H3 |
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| InChIKey | FOQSWGOFPVYMAJ-UHFFFAOYSA-N |
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| XLogP | 6.60 |
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| TPSA | 86.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 523.03 |
| LogP ≤ 5 | 6.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 3-[6-[[2-(3-chlorophenyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[6-[[2-(3-chlorophenyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 58414752) is tert-butyl 3-[6-[[2-(3-chlorophenyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-[[2-(3-chlorophenyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[6-[[2-(3-chlorophenyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1c(Oc2cccnc2-c2cccc(Cl)c2)ncnc1OC1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[6-[[2-(3-chlorophenyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is FOQSWGOFPVYMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O4/c1-17-25(35-22-14-20-10-11-21(15-22)33(20)27(34)37-28(2,3)4)31-16-32-26(17)36-23-9-6-12-30-24(23)18-7-5-8-19(29)13-18/h5-9,12-13,16,20-22H,10-11,14-15H2,1-4H3.
What are the key properties of tert-butyl 3-[6-[[2-(3-chlorophenyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[6-[[2-(3-chlorophenyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 523.03 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[[2-(3-chlorophenyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58414752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).