tert-butyl 3-[6-[[2-(3-chlorophenyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C28H31ClN4O4 — CID 58414752

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
• PubChem CID: 58414752
• Molecular Formula: C28H31ClN4O4
• Molecular Weight: 523.03 g/mol
• Exact Mass: 522.20
• 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
• SMILES: Cc1c(Oc2cccnc2-c2cccc(Cl)c2)ncnc1OC1CC2CCC(C1)N2C(=O)OC(C)(C)C
• 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
• InChIKey: FOQSWGOFPVYMAJ-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 86.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.03
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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).