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

C25H22IN3O4 — CID 126409951

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

2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodophenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126409951) has the molecular formula C25H22IN3O4 and a molecular weight of 555.37 g/mol. Its IUPAC name is 2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodophenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodophenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126409951
• Molecular Formula: C25H22IN3O4
• Molecular Weight: 555.37 g/mol
• Exact Mass: 555.07
• IUPAC Name: 2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodophenoxy]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2ccc(C=NN3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2I)cc1
• InChI: InChI=1S/C25H22IN3O4/c1-14-2-7-18(8-3-14)28-21(30)13-33-20-9-4-15(10-19(20)26)12-27-29-24(31)22-16-5-6-17(11-16)23(22)25(29)32/h2-10,12,16-17,22-23H,11,13H2,1H3,(H,28,30)/t16-,17-,22-,23+/m0/s1
• InChIKey: OFACBJJTEVVLIS-BSWISCRUSA-N
• XLogP: 3.76
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.37
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodophenoxy]-N-(4-methylphenyl)acetamide (CID 126409951) is 2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodophenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodophenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccc(C=NN3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2I)cc1.

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

The InChIKey is OFACBJJTEVVLIS-BSWISCRUSA-N. The full InChI is InChI=1S/C25H22IN3O4/c1-14-2-7-18(8-3-14)28-21(30)13-33-20-9-4-15(10-19(20)26)12-27-29-24(31)22-16-5-6-17(11-16)23(22)25(29)32/h2-10,12,16-17,22-23H,11,13H2,1H3,(H,28,30)/t16-,17-,22-,23+/m0/s1.

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

2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodophenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 555.37 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodophenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126409951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).