methyl 2-[3-[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate

C39H48N8O6 — CID 139546218

About methyl 2-[3-[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate

methyl 2-[3-[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate (PubChem CID 139546218) has the molecular formula C39H48N8O6 and a molecular weight of 724.86 g/mol. Its IUPAC name is methyl 2-[3-[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl 2-[3-[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
• PubChem CID: 139546218
• Molecular Formula: C39H48N8O6
• Molecular Weight: 724.86 g/mol
• Exact Mass: 724.37
• IUPAC Name: methyl 2-[3-[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
• SMILES: COC(=O)C(c1cc(N2CCC(OC3CC(Oc4cc(N5C6CCC5CN(c5cc(-c7ccccc7O)nnc5N)C6)ccn4)C3)CC2)no1)C(C)C
• InChI: InChI=1S/C39H48N8O6/c1-23(2)37(39(49)50-3)34-20-35(44-53-34)45-14-11-27(12-15-45)51-28-17-29(18-28)52-36-16-24(10-13-41-36)47-25-8-9-26(47)22-46(21-25)32-19-31(42-43-38(32)40)30-6-4-5-7-33(30)48/h4-7,10,13,16,19-20,23,25-29,37,48H,8-9,11-12,14-15,17-18,21-22H2,1-3H3,(H2,40,43)
• InChIKey: PHOZEGATNSCJOI-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 165.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.86
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?

The IUPAC name of methyl 2-[3-[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate (CID 139546218) is methyl 2-[3-[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate.

What is the SMILES notation for methyl 2-[3-[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?

The canonical SMILES for methyl 2-[3-[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate is COC(=O)C(c1cc(N2CCC(OC3CC(Oc4cc(N5C6CCC5CN(c5cc(-c7ccccc7O)nnc5N)C6)ccn4)C3)CC2)no1)C(C)C.

What is the InChIKey of methyl 2-[3-[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?

The InChIKey is PHOZEGATNSCJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N8O6/c1-23(2)37(39(49)50-3)34-20-35(44-53-34)45-14-11-27(12-15-45)51-28-17-29(18-28)52-36-16-24(10-13-41-36)47-25-8-9-26(47)22-46(21-25)32-19-31(42-43-38(32)40)30-6-4-5-7-33(30)48/h4-7,10,13,16,19-20,23,25-29,37,48H,8-9,11-12,14-15,17-18,21-22H2,1-3H3,(H2,40,43).

What are the key properties of methyl 2-[3-[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate?

methyl 2-[3-[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate has a molecular weight of 724.86 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoate is sourced from PubChem (CID 139546218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).