[2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoyl] 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoate

C62H72N10O5 — CID 86759179

About [2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoyl] 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoate

[2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoyl] 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoate (PubChem CID 86759179) has the molecular formula C62H72N10O5 and a molecular weight of 1037.32 g/mol. Its IUPAC name is [2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoyl] 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: [2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoyl] 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoate
• PubChem CID: 86759179
• Molecular Formula: C62H72N10O5
• Molecular Weight: 1037.32 g/mol
• Exact Mass: 1036.57
• IUPAC Name: [2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoyl] 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoate
• SMILES: CC(C)(C(=O)OC(=O)C(C)(C)c1cn2nc(NCCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)ccc2n1)c1cn2nc(NCCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)ccc2n1
• InChI: InChI=1S/C62H72N10O5/c1-61(2,51-43-71-55(65-51)29-27-53(67-71)63-35-17-37-69-39-31-49(32-40-69)75-57(45-19-9-5-10-20-45)46-21-11-6-12-22-46)59(73)77-60(74)62(3,4)52-44-72-56(66-52)30-28-54(68-72)64-36-18-38-70-41-33-50(34-42-70)76-58(47-23-13-7-14-24-47)48-25-15-8-16-26-48/h5-16,19-30,43-44,49-50,57-58H,17-18,31-42H2,1-4H3,(H,63,67)(H,64,68)
• InChIKey: HQDQWJACJMRNHT-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 152.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.32
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoyl] 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoate?

The IUPAC name of [2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoyl] 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoate (CID 86759179) is [2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoyl] 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoate.

What is the SMILES notation for [2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoyl] 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoate?

The canonical SMILES for [2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoyl] 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoate is CC(C)(C(=O)OC(=O)C(C)(C)c1cn2nc(NCCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)ccc2n1)c1cn2nc(NCCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)ccc2n1.

What is the InChIKey of [2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoyl] 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoate?

The InChIKey is HQDQWJACJMRNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H72N10O5/c1-61(2,51-43-71-55(65-51)29-27-53(67-71)63-35-17-37-69-39-31-49(32-40-69)75-57(45-19-9-5-10-20-45)46-21-11-6-12-22-46)59(73)77-60(74)62(3,4)52-44-72-56(66-52)30-28-54(68-72)64-36-18-38-70-41-33-50(34-42-70)76-58(47-23-13-7-14-24-47)48-25-15-8-16-26-48/h5-16,19-30,43-44,49-50,57-58H,17-18,31-42H2,1-4H3,(H,63,67)(H,64,68).

What are the key properties of [2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoyl] 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoate?

[2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoyl] 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoate has a molecular weight of 1037.32 g/mol, XLogP of 10.24, 22 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoyl] 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]imidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoate is sourced from PubChem (CID 86759179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).