4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[3-[3-(methylamino)-3-oxopropoxy]propyl]-4-oxobutanamide

C26H29N3O4 — CID 174249733

About 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[3-[3-(methylamino)-3-oxopropoxy]propyl]-4-oxobutanamide

4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[3-[3-(methylamino)-3-oxopropoxy]propyl]-4-oxobutanamide (PubChem CID 174249733) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 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-[3-[3-(methylamino)-3-oxopropoxy]propyl]-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-[3-[3-(methylamino)-3-oxopropoxy]propyl]-4-oxobutanamide
• PubChem CID: 174249733
• Molecular Formula: C26H29N3O4
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.22
• IUPAC Name: 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[3-[3-(methylamino)-3-oxopropoxy]propyl]-4-oxobutanamide
• SMILES: CNC(=O)CCOCCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21
• InChI: InChI=1S/C26H29N3O4/c1-27-24(30)15-18-33-17-6-16-28-25(31)13-14-26(32)29-19-22-9-3-2-7-20(22)11-12-21-8-4-5-10-23(21)29/h2-5,7-10H,6,13-19H2,1H3,(H,27,30)(H,28,31)
• InChIKey: RTRFNILORCLYFM-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[3-[3-(methylamino)-3-oxopropoxy]propyl]-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-[3-[3-(methylamino)-3-oxopropoxy]propyl]-4-oxobutanamide (CID 174249733) is 4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[3-[3-(methylamino)-3-oxopropoxy]propyl]-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-[3-[3-(methylamino)-3-oxopropoxy]propyl]-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-[3-[3-(methylamino)-3-oxopropoxy]propyl]-4-oxobutanamide is CNC(=O)CCOCCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21.

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-[3-[3-(methylamino)-3-oxopropoxy]propyl]-4-oxobutanamide?

The InChIKey is RTRFNILORCLYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-27-24(30)15-18-33-17-6-16-28-25(31)13-14-26(32)29-19-22-9-3-2-7-20(22)11-12-21-8-4-5-10-23(21)29/h2-5,7-10H,6,13-19H2,1H3,(H,27,30)(H,28,31).

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-[3-[3-(methylamino)-3-oxopropoxy]propyl]-4-oxobutanamide?

4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[3-[3-(methylamino)-3-oxopropoxy]propyl]-4-oxobutanamide has a molecular weight of 447.54 g/mol, XLogP of 2.37, 10 rotatable bonds, 2 hydrogen bond donors, and 4 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-[3-[3-(methylamino)-3-oxopropoxy]propyl]-4-oxobutanamide is sourced from PubChem (CID 174249733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).