N-but-3-ynyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetamide

C26H36BNO3 — CID 88910919

About N-but-3-ynyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetamide

N-but-3-ynyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetamide (PubChem CID 88910919) has the molecular formula C26H36BNO3 and a molecular weight of 421.39 g/mol. Its IUPAC name is N-but-3-ynyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetamide.

Molecular Properties

• Compound Name: N-but-3-ynyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetamide
• PubChem CID: 88910919
• Molecular Formula: C26H36BNO3
• Molecular Weight: 421.39 g/mol
• Exact Mass: 421.28
• IUPAC Name: N-but-3-ynyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetamide
• SMILES: C#CCCNC(=O)CC1CCC2(CCc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)CC1
• InChI: InChI=1S/C26H36BNO3/c1-6-7-16-28-23(29)17-19-10-13-26(14-11-19)15-12-20-18-21(8-9-22(20)26)27-30-24(2,3)25(4,5)31-27/h1,8-9,18-19H,7,10-17H2,2-5H3,(H,28,29)
• InChIKey: UQEKHPTVRNWBCC-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.39
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetamide?

The IUPAC name of N-but-3-ynyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetamide (CID 88910919) is N-but-3-ynyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetamide.

What is the SMILES notation for N-but-3-ynyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetamide?

The canonical SMILES for N-but-3-ynyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetamide is C#CCCNC(=O)CC1CCC2(CCc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)CC1.

What is the InChIKey of N-but-3-ynyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetamide?

The InChIKey is UQEKHPTVRNWBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36BNO3/c1-6-7-16-28-23(29)17-19-10-13-26(14-11-19)15-12-20-18-21(8-9-22(20)26)27-30-24(2,3)25(4,5)31-27/h1,8-9,18-19H,7,10-17H2,2-5H3,(H,28,29).

What are the key properties of N-but-3-ynyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetamide?

N-but-3-ynyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetamide has a molecular weight of 421.39 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-but-3-ynyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetamide is sourced from PubChem (CID 88910919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).