4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-(3,5-dioxohexyl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide

C58H81N3O17 — CID 138455134

About 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-(3,5-dioxohexyl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide

4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-(3,5-dioxohexyl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide (PubChem CID 138455134) has the molecular formula C58H81N3O17 and a molecular weight of 1092.29 g/mol. Its IUPAC name is 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-(3,5-dioxohexyl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide.

Molecular Properties

• Compound Name: 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-(3,5-dioxohexyl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide
• PubChem CID: 138455134
• Molecular Formula: C58H81N3O17
• Molecular Weight: 1092.29 g/mol
• Exact Mass: 1091.56
• IUPAC Name: 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-(3,5-dioxohexyl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide
• SMILES: CC(=O)CC(=O)CCc1ccc(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N2Cc3ccccc3C#Cc3ccccc32)cc1
• InChI: InChI=1S/C58H81N3O17/c1-48(62)46-54(63)17-12-49-10-15-53(16-11-49)60-57(65)20-22-67-24-26-69-28-30-71-32-34-73-36-38-75-40-42-77-44-45-78-43-41-76-39-37-74-35-33-72-31-29-70-27-25-68-23-21-59-56(64)18-19-58(66)61-47-52-8-3-2-6-50(52)13-14-51-7-4-5-9-55(51)61/h2-11,15-16H,12,17-47H2,1H3,(H,59,64)(H,60,65)
• InChIKey: HVYUYTQDCDUNKR-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 223.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 48
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1092.29
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-(3,5-dioxohexyl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide?

The IUPAC name of 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-(3,5-dioxohexyl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide (CID 138455134) is 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-(3,5-dioxohexyl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide.

What is the SMILES notation for 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-(3,5-dioxohexyl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide?

The canonical SMILES for 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-(3,5-dioxohexyl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide is CC(=O)CC(=O)CCc1ccc(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N2Cc3ccccc3C#Cc3ccccc32)cc1.

What is the InChIKey of 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-(3,5-dioxohexyl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide?

The InChIKey is HVYUYTQDCDUNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H81N3O17/c1-48(62)46-54(63)17-12-49-10-15-53(16-11-49)60-57(65)20-22-67-24-26-69-28-30-71-32-34-73-36-38-75-40-42-77-44-45-78-43-41-76-39-37-74-35-33-72-31-29-70-27-25-68-23-21-59-56(64)18-19-58(66)61-47-52-8-3-2-6-50(52)13-14-51-7-4-5-9-55(51)61/h2-11,15-16H,12,17-47H2,1H3,(H,59,64)(H,60,65).

What are the key properties of 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-(3,5-dioxohexyl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide?

4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-(3,5-dioxohexyl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide has a molecular weight of 1092.29 g/mol, XLogP of 4.54, 48 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-(3,5-dioxohexyl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide is sourced from PubChem (CID 138455134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).