4-[4-[3-[2,5-dimethyl-5-[3-[3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]prop-2-ynoxy]hexan-2-yl]oxycyclobutyl]oxypiperidin-1-yl]-2-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]pyrimidine

C50H74N4O6 — CID 166654029

About 4-[4-[3-[2,5-dimethyl-5-[3-[3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]prop-2-ynoxy]hexan-2-yl]oxycyclobutyl]oxypiperidin-1-yl]-2-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]pyrimidine

4-[4-[3-[2,5-dimethyl-5-[3-[3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]prop-2-ynoxy]hexan-2-yl]oxycyclobutyl]oxypiperidin-1-yl]-2-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]pyrimidine (PubChem CID 166654029) has the molecular formula C50H74N4O6 and a molecular weight of 827.16 g/mol. Its IUPAC name is 4-[4-[3-[2,5-dimethyl-5-[3-[3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]prop-2-ynoxy]hexan-2-yl]oxycyclobutyl]oxypiperidin-1-yl]-2-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]pyrimidine.

Molecular Properties

• Compound Name: 4-[4-[3-[2,5-dimethyl-5-[3-[3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]prop-2-ynoxy]hexan-2-yl]oxycyclobutyl]oxypiperidin-1-yl]-2-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]pyrimidine
• PubChem CID: 166654029
• Molecular Formula: C50H74N4O6
• Molecular Weight: 827.16 g/mol
• Exact Mass: 826.56
• IUPAC Name: 4-[4-[3-[2,5-dimethyl-5-[3-[3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]prop-2-ynoxy]hexan-2-yl]oxycyclobutyl]oxypiperidin-1-yl]-2-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]pyrimidine
• SMILES: CC(C)(C)OCC#Cc1nccc(N2CCC(OC3CC(OC(C)(C)CCC(C)(C)OCC#Cc4cccc(N5CCC(OC6CC(OC(C)(C)C)C6)CC5)c4)C3)CC2)n1
• InChI: InChI=1S/C50H74N4O6/c1-47(2,3)55-30-13-17-45-51-25-18-46(52-45)54-28-21-40(22-29-54)58-42-35-44(36-42)60-50(9,10)24-23-49(7,8)56-31-12-15-37-14-11-16-38(32-37)53-26-19-39(20-27-53)57-41-33-43(34-41)59-48(4,5)6/h11,14,16,18,25,32,39-44H,19-24,26-31,33-36H2,1-10H3
• InChIKey: SDJMVVJZSFURKL-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 87.64 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.16
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2,5-dimethyl-5-[3-[3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]prop-2-ynoxy]hexan-2-yl]oxycyclobutyl]oxypiperidin-1-yl]-2-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]pyrimidine?

The IUPAC name of 4-[4-[3-[2,5-dimethyl-5-[3-[3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]prop-2-ynoxy]hexan-2-yl]oxycyclobutyl]oxypiperidin-1-yl]-2-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]pyrimidine (CID 166654029) is 4-[4-[3-[2,5-dimethyl-5-[3-[3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]prop-2-ynoxy]hexan-2-yl]oxycyclobutyl]oxypiperidin-1-yl]-2-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]pyrimidine.

What is the SMILES notation for 4-[4-[3-[2,5-dimethyl-5-[3-[3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]prop-2-ynoxy]hexan-2-yl]oxycyclobutyl]oxypiperidin-1-yl]-2-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]pyrimidine?

The canonical SMILES for 4-[4-[3-[2,5-dimethyl-5-[3-[3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]prop-2-ynoxy]hexan-2-yl]oxycyclobutyl]oxypiperidin-1-yl]-2-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]pyrimidine is CC(C)(C)OCC#Cc1nccc(N2CCC(OC3CC(OC(C)(C)CCC(C)(C)OCC#Cc4cccc(N5CCC(OC6CC(OC(C)(C)C)C6)CC5)c4)C3)CC2)n1.

What is the InChIKey of 4-[4-[3-[2,5-dimethyl-5-[3-[3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]prop-2-ynoxy]hexan-2-yl]oxycyclobutyl]oxypiperidin-1-yl]-2-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]pyrimidine?

The InChIKey is SDJMVVJZSFURKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H74N4O6/c1-47(2,3)55-30-13-17-45-51-25-18-46(52-45)54-28-21-40(22-29-54)58-42-35-44(36-42)60-50(9,10)24-23-49(7,8)56-31-12-15-37-14-11-16-38(32-37)53-26-19-39(20-27-53)57-41-33-43(34-41)59-48(4,5)6/h11,14,16,18,25,32,39-44H,19-24,26-31,33-36H2,1-10H3.

What are the key properties of 4-[4-[3-[2,5-dimethyl-5-[3-[3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]prop-2-ynoxy]hexan-2-yl]oxycyclobutyl]oxypiperidin-1-yl]-2-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]pyrimidine?

4-[4-[3-[2,5-dimethyl-5-[3-[3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]prop-2-ynoxy]hexan-2-yl]oxycyclobutyl]oxypiperidin-1-yl]-2-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]pyrimidine has a molecular weight of 827.16 g/mol, XLogP of 8.91, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[2,5-dimethyl-5-[3-[3-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]phenyl]prop-2-ynoxy]hexan-2-yl]oxycyclobutyl]oxypiperidin-1-yl]-2-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]pyrimidine is sourced from PubChem (CID 166654029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).