3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-methoxyphenyl)-N-pyridin-2-ylpropanamide

C24H23N3O4 — CID 54774993

About 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-methoxyphenyl)-N-pyridin-2-ylpropanamide

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-methoxyphenyl)-N-pyridin-2-ylpropanamide (PubChem CID 54774993) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-methoxyphenyl)-N-pyridin-2-ylpropanamide.

Molecular Properties

• Compound Name: 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-methoxyphenyl)-N-pyridin-2-ylpropanamide
• PubChem CID: 54774993
• Molecular Formula: C24H23N3O4
• Molecular Weight: 417.47 g/mol
• Exact Mass: 417.17
• IUPAC Name: 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-methoxyphenyl)-N-pyridin-2-ylpropanamide
• SMILES: COc1cccc(C(CC(=O)Nc2ccccn2)N2C(=O)C3C4C=CC(C4)C3C2=O)c1
• InChI: InChI=1S/C24H23N3O4/c1-31-17-6-4-5-14(12-17)18(13-20(28)26-19-7-2-3-10-25-19)27-23(29)21-15-8-9-16(11-15)22(21)24(27)30/h2-10,12,15-16,18,21-22H,11,13H2,1H3,(H,25,26,28)
• InChIKey: GCNLVNZXTZBKJT-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.47
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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)-3-(3-methoxyphenyl)-N-pyridin-2-ylpropanamide?

The IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-methoxyphenyl)-N-pyridin-2-ylpropanamide (CID 54774993) is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-methoxyphenyl)-N-pyridin-2-ylpropanamide.

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

The canonical SMILES for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-methoxyphenyl)-N-pyridin-2-ylpropanamide is COc1cccc(C(CC(=O)Nc2ccccn2)N2C(=O)C3C4C=CC(C4)C3C2=O)c1.

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

The InChIKey is GCNLVNZXTZBKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-31-17-6-4-5-14(12-17)18(13-20(28)26-19-7-2-3-10-25-19)27-23(29)21-15-8-9-16(11-15)22(21)24(27)30/h2-10,12,15-16,18,21-22H,11,13H2,1H3,(H,25,26,28).

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

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-methoxyphenyl)-N-pyridin-2-ylpropanamide has a molecular weight of 417.47 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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)-3-(3-methoxyphenyl)-N-pyridin-2-ylpropanamide is sourced from PubChem (CID 54774993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).