tert-butyl 3-[2,2-difluoro-3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propoxy]azetidine-1-carboxylate

C35H42F2N4O6 — CID 165370931

About tert-butyl 3-[2,2-difluoro-3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propoxy]azetidine-1-carboxylate

tert-butyl 3-[2,2-difluoro-3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propoxy]azetidine-1-carboxylate (PubChem CID 165370931) has the molecular formula C35H42F2N4O6 and a molecular weight of 652.74 g/mol. Its IUPAC name is tert-butyl 3-[2,2-difluoro-3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propoxy]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2,2-difluoro-3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propoxy]azetidine-1-carboxylate
• PubChem CID: 165370931
• Molecular Formula: C35H42F2N4O6
• Molecular Weight: 652.74 g/mol
• Exact Mass: 652.31
• IUPAC Name: tert-butyl 3-[2,2-difluoro-3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propoxy]azetidine-1-carboxylate
• SMILES: Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(OCCCOCC(F)(F)COC5CN(C(=O)OC(C)(C)C)C5)C4)nc3)cc21
• InChI: InChI=1S/C35H42F2N4O6/c1-34(2,3)47-33(42)41-19-27(20-41)45-22-35(36,37)21-43-12-5-13-44-25-15-26(16-25)46-32-9-7-24(17-39-32)23-6-8-28-29-18-38-11-10-30(29)40(4)31(28)14-23/h6-11,14,17-18,25-27H,5,12-13,15-16,19-22H2,1-4H3
• InChIKey: FFUQJCWCADCDIP-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 97.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.74
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2,2-difluoro-3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propoxy]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[2,2-difluoro-3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propoxy]azetidine-1-carboxylate (CID 165370931) is tert-butyl 3-[2,2-difluoro-3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propoxy]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2,2-difluoro-3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propoxy]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2,2-difluoro-3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propoxy]azetidine-1-carboxylate is Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(OCCCOCC(F)(F)COC5CN(C(=O)OC(C)(C)C)C5)C4)nc3)cc21.

What is the InChIKey of tert-butyl 3-[2,2-difluoro-3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propoxy]azetidine-1-carboxylate?

The InChIKey is FFUQJCWCADCDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F2N4O6/c1-34(2,3)47-33(42)41-19-27(20-41)45-22-35(36,37)21-43-12-5-13-44-25-15-26(16-25)46-32-9-7-24(17-39-32)23-6-8-28-29-18-38-11-10-30(29)40(4)31(28)14-23/h6-11,14,17-18,25-27H,5,12-13,15-16,19-22H2,1-4H3.

What are the key properties of tert-butyl 3-[2,2-difluoro-3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propoxy]azetidine-1-carboxylate?

tert-butyl 3-[2,2-difluoro-3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propoxy]azetidine-1-carboxylate has a molecular weight of 652.74 g/mol, XLogP of 6.39, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2,2-difluoro-3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propoxy]azetidine-1-carboxylate is sourced from PubChem (CID 165370931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).