1-[5-[3-[4-[2-(1-tert-butylazetidin-3-yl)oxyethoxy]but-2-ynoxy]cyclobutyl]oxy-2,5-dimethylhexan-2-yl]-4-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethoxymethoxy]piperidine

C40H72N2O8 — CID 146332142

About 1-[5-[3-[4-[2-(1-tert-butylazetidin-3-yl)oxyethoxy]but-2-ynoxy]cyclobutyl]oxy-2,5-dimethylhexan-2-yl]-4-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethoxymethoxy]piperidine

1-[5-[3-[4-[2-(1-tert-butylazetidin-3-yl)oxyethoxy]but-2-ynoxy]cyclobutyl]oxy-2,5-dimethylhexan-2-yl]-4-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethoxymethoxy]piperidine (PubChem CID 146332142) has the molecular formula C40H72N2O8 and a molecular weight of 709.02 g/mol. Its IUPAC name is 1-[5-[3-[4-[2-(1-tert-butylazetidin-3-yl)oxyethoxy]but-2-ynoxy]cyclobutyl]oxy-2,5-dimethylhexan-2-yl]-4-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethoxymethoxy]piperidine.

Molecular Properties

• Compound Name: 1-[5-[3-[4-[2-(1-tert-butylazetidin-3-yl)oxyethoxy]but-2-ynoxy]cyclobutyl]oxy-2,5-dimethylhexan-2-yl]-4-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethoxymethoxy]piperidine
• PubChem CID: 146332142
• Molecular Formula: C40H72N2O8
• Molecular Weight: 709.02 g/mol
• Exact Mass: 708.53
• IUPAC Name: 1-[5-[3-[4-[2-(1-tert-butylazetidin-3-yl)oxyethoxy]but-2-ynoxy]cyclobutyl]oxy-2,5-dimethylhexan-2-yl]-4-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethoxymethoxy]piperidine
• SMILES: CC(C)(C)OC1CC(OCOCOC2CCN(C(C)(C)CCC(C)(C)OC3CC(OCC#CCOCCOC4CN(C(C)(C)C)C4)C3)CC2)C1
• InChI: InChI=1S/C40H72N2O8/c1-37(2,3)42-27-36(28-42)46-22-21-43-19-11-12-20-45-32-23-35(24-32)50-40(9,10)16-15-39(7,8)41-17-13-31(14-18-41)47-29-44-30-48-33-25-34(26-33)49-38(4,5)6/h31-36H,13-30H2,1-10H3
• InChIKey: XSSLRYZCWSUJRJ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 80.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.02
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[4-[2-(1-tert-butylazetidin-3-yl)oxyethoxy]but-2-ynoxy]cyclobutyl]oxy-2,5-dimethylhexan-2-yl]-4-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethoxymethoxy]piperidine?

The IUPAC name of 1-[5-[3-[4-[2-(1-tert-butylazetidin-3-yl)oxyethoxy]but-2-ynoxy]cyclobutyl]oxy-2,5-dimethylhexan-2-yl]-4-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethoxymethoxy]piperidine (CID 146332142) is 1-[5-[3-[4-[2-(1-tert-butylazetidin-3-yl)oxyethoxy]but-2-ynoxy]cyclobutyl]oxy-2,5-dimethylhexan-2-yl]-4-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethoxymethoxy]piperidine.

What is the SMILES notation for 1-[5-[3-[4-[2-(1-tert-butylazetidin-3-yl)oxyethoxy]but-2-ynoxy]cyclobutyl]oxy-2,5-dimethylhexan-2-yl]-4-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethoxymethoxy]piperidine?

The canonical SMILES for 1-[5-[3-[4-[2-(1-tert-butylazetidin-3-yl)oxyethoxy]but-2-ynoxy]cyclobutyl]oxy-2,5-dimethylhexan-2-yl]-4-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethoxymethoxy]piperidine is CC(C)(C)OC1CC(OCOCOC2CCN(C(C)(C)CCC(C)(C)OC3CC(OCC#CCOCCOC4CN(C(C)(C)C)C4)C3)CC2)C1.

What is the InChIKey of 1-[5-[3-[4-[2-(1-tert-butylazetidin-3-yl)oxyethoxy]but-2-ynoxy]cyclobutyl]oxy-2,5-dimethylhexan-2-yl]-4-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethoxymethoxy]piperidine?

The InChIKey is XSSLRYZCWSUJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H72N2O8/c1-37(2,3)42-27-36(28-42)46-22-21-43-19-11-12-20-45-32-23-35(24-32)50-40(9,10)16-15-39(7,8)41-17-13-31(14-18-41)47-29-44-30-48-33-25-34(26-33)49-38(4,5)6/h31-36H,13-30H2,1-10H3.

What are the key properties of 1-[5-[3-[4-[2-(1-tert-butylazetidin-3-yl)oxyethoxy]but-2-ynoxy]cyclobutyl]oxy-2,5-dimethylhexan-2-yl]-4-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethoxymethoxy]piperidine?

1-[5-[3-[4-[2-(1-tert-butylazetidin-3-yl)oxyethoxy]but-2-ynoxy]cyclobutyl]oxy-2,5-dimethylhexan-2-yl]-4-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethoxymethoxy]piperidine has a molecular weight of 709.02 g/mol, XLogP of 6.18, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-[4-[2-(1-tert-butylazetidin-3-yl)oxyethoxy]but-2-ynoxy]cyclobutyl]oxy-2,5-dimethylhexan-2-yl]-4-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethoxymethoxy]piperidine is sourced from PubChem (CID 146332142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).