2-[3-[8-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]octoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid

C32H43N7O5 — CID 168896646

About 2-[3-[8-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]octoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid

2-[3-[8-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]octoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid (PubChem CID 168896646) has the molecular formula C32H43N7O5 and a molecular weight of 605.74 g/mol. Its IUPAC name is 2-[3-[8-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]octoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[3-[8-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]octoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid
• PubChem CID: 168896646
• Molecular Formula: C32H43N7O5
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.33
• IUPAC Name: 2-[3-[8-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]octoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid
• SMILES: CC(C)C(C(=O)O)c1cc(OCCCCCCCCN2CCC(n3nc(N)c4nnc(-c5ccccc5O)cc43)CC2)no1
• InChI: InChI=1S/C32H43N7O5/c1-21(2)29(32(41)42)27-20-28(37-44-27)43-18-10-6-4-3-5-9-15-38-16-13-22(14-17-38)39-25-19-24(23-11-7-8-12-26(23)40)34-35-30(25)31(33)36-39/h7-8,11-12,19-22,29,40H,3-6,9-10,13-18H2,1-2H3,(H2,33,36)(H,41,42)
• InChIKey: XSLSTPRRKPEWQU-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 165.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-[8-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]octoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid (CID 168896646) is 2-[3-[8-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]octoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid.

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

The canonical SMILES for 2-[3-[8-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]octoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)c1cc(OCCCCCCCCN2CCC(n3nc(N)c4nnc(-c5ccccc5O)cc43)CC2)no1.

What is the InChIKey of 2-[3-[8-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]octoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid?

The InChIKey is XSLSTPRRKPEWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O5/c1-21(2)29(32(41)42)27-20-28(37-44-27)43-18-10-6-4-3-5-9-15-38-16-13-22(14-17-38)39-25-19-24(23-11-7-8-12-26(23)40)34-35-30(25)31(33)36-39/h7-8,11-12,19-22,29,40H,3-6,9-10,13-18H2,1-2H3,(H2,33,36)(H,41,42).

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

2-[3-[8-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]octoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid has a molecular weight of 605.74 g/mol, XLogP of 5.65, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[8-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]octoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid is sourced from PubChem (CID 168896646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).