N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-ethoxy-2,2-dimethylpropanamide

C25H28N2O3 — CID 170100901

About N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-ethoxy-2,2-dimethylpropanamide

N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-ethoxy-2,2-dimethylpropanamide (PubChem CID 170100901) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-ethoxy-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-ethoxy-2,2-dimethylpropanamide
• PubChem CID: 170100901
• Molecular Formula: C25H28N2O3
• Molecular Weight: 404.51 g/mol
• Exact Mass: 404.21
• IUPAC Name: N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-ethoxy-2,2-dimethylpropanamide
• SMILES: CCOCC(C)(C)C(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21
• InChI: InChI=1S/C25H28N2O3/c1-4-30-18-25(2,3)24(29)26-16-15-23(28)27-17-21-11-6-5-9-19(21)13-14-20-10-7-8-12-22(20)27/h5-12H,4,15-18H2,1-3H3,(H,26,29)
• InChIKey: RITUVBWVVSKARB-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.51
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-ethoxy-2,2-dimethylpropanamide (CID 170100901) is N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-ethoxy-2,2-dimethylpropanamide.

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

The canonical SMILES for N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-ethoxy-2,2-dimethylpropanamide is CCOCC(C)(C)C(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21.

What is the InChIKey of N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-ethoxy-2,2-dimethylpropanamide?

The InChIKey is RITUVBWVVSKARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-4-30-18-25(2,3)24(29)26-16-15-23(28)27-17-21-11-6-5-9-19(21)13-14-20-10-7-8-12-22(20)27/h5-12H,4,15-18H2,1-3H3,(H,26,29).

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

N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-ethoxy-2,2-dimethylpropanamide has a molecular weight of 404.51 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-ethoxy-2,2-dimethylpropanamide is sourced from PubChem (CID 170100901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).