2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-nitrophenoxy]-N-(2-methylphenyl)acetamide

C25H22N4O6 — CID 126408429

About 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-nitrophenoxy]-N-(2-methylphenyl)acetamide

2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-nitrophenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126408429) has the molecular formula C25H22N4O6 and a molecular weight of 474.47 g/mol. Its IUPAC name is 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-nitrophenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-nitrophenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126408429
• Molecular Formula: C25H22N4O6
• Molecular Weight: 474.47 g/mol
• Exact Mass: 474.15
• IUPAC Name: 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-nitrophenoxy]-N-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1NC(=O)COc1ccc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C25H22N4O6/c1-14-4-2-3-5-18(14)27-21(30)13-35-20-9-6-15(10-19(20)29(33)34)12-26-28-24(31)22-16-7-8-17(11-16)23(22)25(28)32/h2-10,12,16-17,22-23H,11,13H2,1H3,(H,27,30)/t16-,17-,22-,23+/m0/s1
• InChIKey: BESLJVJNLDFKCW-BSWISCRUSA-N
• XLogP: 3.06
• TPSA: 131.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.47
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-nitrophenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-nitrophenoxy]-N-(2-methylphenyl)acetamide (CID 126408429) is 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-nitrophenoxy]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-nitrophenoxy]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-nitrophenoxy]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)COc1ccc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1[N+](=O)[O-].

What is the InChIKey of 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-nitrophenoxy]-N-(2-methylphenyl)acetamide?

The InChIKey is BESLJVJNLDFKCW-BSWISCRUSA-N. The full InChI is InChI=1S/C25H22N4O6/c1-14-4-2-3-5-18(14)27-21(30)13-35-20-9-6-15(10-19(20)29(33)34)12-26-28-24(31)22-16-7-8-17(11-16)23(22)25(28)32/h2-10,12,16-17,22-23H,11,13H2,1H3,(H,27,30)/t16-,17-,22-,23+/m0/s1.

What are the key properties of 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-nitrophenoxy]-N-(2-methylphenyl)acetamide?

2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-nitrophenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 474.47 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-nitrophenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126408429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).