3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-3-(5-nitrofuran-2-yl)propanamide

C18H19N3O6 — CID 54775070

About 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-3-(5-nitrofuran-2-yl)propanamide

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-3-(5-nitrofuran-2-yl)propanamide (PubChem CID 54775070) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-3-(5-nitrofuran-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-3-(5-nitrofuran-2-yl)propanamide
• PubChem CID: 54775070
• Molecular Formula: C18H19N3O6
• Molecular Weight: 373.37 g/mol
• Exact Mass: 373.13
• IUPAC Name: 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-3-(5-nitrofuran-2-yl)propanamide
• SMILES: CCNC(=O)CC(c1ccc([N+](=O)[O-])o1)N1C(=O)C2C3C=CC(C3)C2C1=O
• InChI: InChI=1S/C18H19N3O6/c1-2-19-13(22)8-11(12-5-6-14(27-12)21(25)26)20-17(23)15-9-3-4-10(7-9)16(15)18(20)24/h3-6,9-11,15-16H,2,7-8H2,1H3,(H,19,22)
• InChIKey: BWVPHLBNKYIAMS-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 122.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.37
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-3-(5-nitrofuran-2-yl)propanamide?

The IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-3-(5-nitrofuran-2-yl)propanamide (CID 54775070) is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-3-(5-nitrofuran-2-yl)propanamide.

What is the SMILES notation for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-3-(5-nitrofuran-2-yl)propanamide?

The canonical SMILES for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-3-(5-nitrofuran-2-yl)propanamide is CCNC(=O)CC(c1ccc([N+](=O)[O-])o1)N1C(=O)C2C3C=CC(C3)C2C1=O.

What is the InChIKey of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-3-(5-nitrofuran-2-yl)propanamide?

The InChIKey is BWVPHLBNKYIAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6/c1-2-19-13(22)8-11(12-5-6-14(27-12)21(25)26)20-17(23)15-9-3-4-10(7-9)16(15)18(20)24/h3-6,9-11,15-16H,2,7-8H2,1H3,(H,19,22).

What are the key properties of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-3-(5-nitrofuran-2-yl)propanamide?

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-3-(5-nitrofuran-2-yl)propanamide has a molecular weight of 373.37 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-3-(5-nitrofuran-2-yl)propanamide is sourced from PubChem (CID 54775070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).