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

C25H21I2N3O4 — CID 126412654

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

2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,6-diiodophenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126412654) has the molecular formula C25H21I2N3O4 and a molecular weight of 681.27 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]-2,6-diiodophenoxy]-N-(4-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]-2,6-diiodophenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126412654
• Molecular Formula: C25H21I2N3O4
• Molecular Weight: 681.27 g/mol
• Exact Mass: 680.96
• IUPAC Name: 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,6-diiodophenoxy]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2c(I)cc(C=NN3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2I)cc1
• InChI: InChI=1S/C25H21I2N3O4/c1-13-2-6-17(7-3-13)29-20(31)12-34-23-18(26)8-14(9-19(23)27)11-28-30-24(32)21-15-4-5-16(10-15)22(21)25(30)33/h2-9,11,15-16,21-22H,10,12H2,1H3,(H,29,31)/t15-,16-,21-,22+/m0/s1
• InChIKey: XGJNBMRGEUAZEE-WWLNLUSPSA-N
• XLogP: 4.36
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.27
LogP ≤ 5	4.36
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,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,6-diiodophenoxy]-N-(4-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]-2,6-diiodophenoxy]-N-(4-methylphenyl)acetamide (CID 126412654) is 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,6-diiodophenoxy]-N-(4-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]-2,6-diiodophenoxy]-N-(4-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]-2,6-diiodophenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2c(I)cc(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,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,6-diiodophenoxy]-N-(4-methylphenyl)acetamide?

The InChIKey is XGJNBMRGEUAZEE-WWLNLUSPSA-N. The full InChI is InChI=1S/C25H21I2N3O4/c1-13-2-6-17(7-3-13)29-20(31)12-34-23-18(26)8-14(9-19(23)27)11-28-30-24(32)21-15-4-5-16(10-15)22(21)25(30)33/h2-9,11,15-16,21-22H,10,12H2,1H3,(H,29,31)/t15-,16-,21-,22+/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]-2,6-diiodophenoxy]-N-(4-methylphenyl)acetamide?

2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,6-diiodophenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 681.27 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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]-2,6-diiodophenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126412654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).