methyl 3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutane-1-carboxylate

C27H30N6O4 — CID 176639266

About methyl 3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutane-1-carboxylate

methyl 3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutane-1-carboxylate (PubChem CID 176639266) has the molecular formula C27H30N6O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is methyl 3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutane-1-carboxylate
• PubChem CID: 176639266
• Molecular Formula: C27H30N6O4
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.23
• IUPAC Name: methyl 3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutane-1-carboxylate
• SMILES: COC(=O)C1CC(Oc2cc(N3C4CCC3CN(c3cc(-c5ccccc5O)nnc3N)C4)ccn2)C1
• InChI: InChI=1S/C27H30N6O4/c1-36-27(35)16-10-20(11-16)37-25-12-17(8-9-29-25)33-18-6-7-19(33)15-32(14-18)23-13-22(30-31-26(23)28)21-4-2-3-5-24(21)34/h2-5,8-9,12-13,16,18-20,34H,6-7,10-11,14-15H2,1H3,(H2,28,31)
• InChIKey: GLGNSWXBHBJKQC-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 126.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutane-1-carboxylate (CID 176639266) is methyl 3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutane-1-carboxylate.

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

The canonical SMILES for methyl 3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutane-1-carboxylate is COC(=O)C1CC(Oc2cc(N3C4CCC3CN(c3cc(-c5ccccc5O)nnc3N)C4)ccn2)C1.

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

The InChIKey is GLGNSWXBHBJKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-36-27(35)16-10-20(11-16)37-25-12-17(8-9-29-25)33-18-6-7-19(33)15-32(14-18)23-13-22(30-31-26(23)28)21-4-2-3-5-24(21)34/h2-5,8-9,12-13,16,18-20,34H,6-7,10-11,14-15H2,1H3,(H2,28,31).

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

methyl 3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutane-1-carboxylate has a molecular weight of 502.58 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutane-1-carboxylate is sourced from PubChem (CID 176639266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).