12-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]dodecanoic acid

C28H40N6O3 — CID 168896409

About 12-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]dodecanoic acid

12-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]dodecanoic acid (PubChem CID 168896409) has the molecular formula C28H40N6O3 and a molecular weight of 508.67 g/mol. Its IUPAC name is 12-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]dodecanoic acid.

Molecular Properties

• Compound Name: 12-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]dodecanoic acid
• PubChem CID: 168896409
• Molecular Formula: C28H40N6O3
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.32
• IUPAC Name: 12-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]dodecanoic acid
• SMILES: Nc1nn(C2CCN(CCCCCCCCCCCC(=O)O)CC2)c2cc(-c3ccccc3O)nnc12
• InChI: InChI=1S/C28H40N6O3/c29-28-27-24(20-23(30-31-27)22-12-9-10-13-25(22)35)34(32-28)21-15-18-33(19-16-21)17-11-7-5-3-1-2-4-6-8-14-26(36)37/h9-10,12-13,20-21,35H,1-8,11,14-19H2,(H2,29,32)(H,36,37)
• InChIKey: KUCYDSLLJPOCDU-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 130.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]dodecanoic acid?

The IUPAC name of 12-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]dodecanoic acid (CID 168896409) is 12-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]dodecanoic acid.

What is the SMILES notation for 12-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]dodecanoic acid?

The canonical SMILES for 12-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]dodecanoic acid is Nc1nn(C2CCN(CCCCCCCCCCCC(=O)O)CC2)c2cc(-c3ccccc3O)nnc12.

What is the InChIKey of 12-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]dodecanoic acid?

The InChIKey is KUCYDSLLJPOCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O3/c29-28-27-24(20-23(30-31-27)22-12-9-10-13-25(22)35)34(32-28)21-15-18-33(19-16-21)17-11-7-5-3-1-2-4-6-8-14-26(36)37/h9-10,12-13,20-21,35H,1-8,11,14-19H2,(H2,29,32)(H,36,37).

What are the key properties of 12-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]dodecanoic acid?

12-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]dodecanoic acid has a molecular weight of 508.67 g/mol, XLogP of 5.40, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[3-amino-6-(2-hydroxyphenyl)pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]dodecanoic acid is sourced from PubChem (CID 168896409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).