2-[3-[4-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid

C38H48N10O4 — CID 163401622

About 2-[3-[4-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid

2-[3-[4-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid (PubChem CID 163401622) has the molecular formula C38H48N10O4 and a molecular weight of 708.87 g/mol. Its IUPAC name is 2-[3-[4-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid
• PubChem CID: 163401622
• Molecular Formula: C38H48N10O4
• Molecular Weight: 708.87 g/mol
• Exact Mass: 708.39
• IUPAC Name: 2-[3-[4-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid
• SMILES: CC(C)C(C(=O)O)c1cc(N2CCC(N3CCC(c4cnc(N5C6CCC5CN(c5cc(-c7ccccc7O)nnc5N)C6)nc4)CC3)CC2)no1
• InChI: InChI=1S/C38H48N10O4/c1-23(2)35(37(50)51)33-18-34(44-52-33)46-15-11-26(12-16-46)45-13-9-24(10-14-45)25-19-40-38(41-20-25)48-27-7-8-28(48)22-47(21-27)31-17-30(42-43-36(31)39)29-5-3-4-6-32(29)49/h3-6,17-20,23-24,26-28,35,49H,7-16,21-22H2,1-2H3,(H2,39,43)(H,50,51)
• InChIKey: OMPCZUFGHKFDNR-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 174.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.87
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid?

The IUPAC name of 2-[3-[4-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid (CID 163401622) is 2-[3-[4-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid.

What is the SMILES notation for 2-[3-[4-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid?

The canonical SMILES for 2-[3-[4-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)c1cc(N2CCC(N3CCC(c4cnc(N5C6CCC5CN(c5cc(-c7ccccc7O)nnc5N)C6)nc4)CC3)CC2)no1.

What is the InChIKey of 2-[3-[4-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid?

The InChIKey is OMPCZUFGHKFDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N10O4/c1-23(2)35(37(50)51)33-18-34(44-52-33)46-15-11-26(12-16-46)45-13-9-24(10-14-45)25-19-40-38(41-20-25)48-27-7-8-28(48)22-47(21-27)31-17-30(42-43-36(31)39)29-5-3-4-6-32(29)49/h3-6,17-20,23-24,26-28,35,49H,7-16,21-22H2,1-2H3,(H2,39,43)(H,50,51).

What are the key properties of 2-[3-[4-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid?

2-[3-[4-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid has a molecular weight of 708.87 g/mol, XLogP of 4.74, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid is sourced from PubChem (CID 163401622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).