2-[5-[[2-(4-methoxyphenyl)acetyl]amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoacetic acid

C22H23N3O6 — CID 73133435

About 2-[5-[[2-(4-methoxyphenyl)acetyl]amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoacetic acid

2-[5-[[2-(4-methoxyphenyl)acetyl]amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoacetic acid (PubChem CID 73133435) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-[5-[[2-(4-methoxyphenyl)acetyl]amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[5-[[2-(4-methoxyphenyl)acetyl]amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoacetic acid
• PubChem CID: 73133435
• Molecular Formula: C22H23N3O6
• Molecular Weight: 425.44 g/mol
• Exact Mass: 425.16
• IUPAC Name: 2-[5-[[2-(4-methoxyphenyl)acetyl]amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoacetic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc3n(c2=O)CC2CC3CN(C(=O)C(=O)O)C2)cc1
• InChI: InChI=1S/C22H23N3O6/c1-31-16-4-2-13(3-5-16)9-19(26)23-17-6-7-18-15-8-14(11-25(18)20(17)27)10-24(12-15)21(28)22(29)30/h2-7,14-15H,8-12H2,1H3,(H,23,26)(H,29,30)
• InChIKey: WDGOPBYOHRQIQK-UHFFFAOYSA-N
• XLogP: 1.07
• TPSA: 117.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.44
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-(4-methoxyphenyl)acetyl]amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoacetic acid?

The IUPAC name of 2-[5-[[2-(4-methoxyphenyl)acetyl]amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoacetic acid (CID 73133435) is 2-[5-[[2-(4-methoxyphenyl)acetyl]amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoacetic acid.

What is the SMILES notation for 2-[5-[[2-(4-methoxyphenyl)acetyl]amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoacetic acid?

The canonical SMILES for 2-[5-[[2-(4-methoxyphenyl)acetyl]amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoacetic acid is COc1ccc(CC(=O)Nc2ccc3n(c2=O)CC2CC3CN(C(=O)C(=O)O)C2)cc1.

What is the InChIKey of 2-[5-[[2-(4-methoxyphenyl)acetyl]amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoacetic acid?

The InChIKey is WDGOPBYOHRQIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-31-16-4-2-13(3-5-16)9-19(26)23-17-6-7-18-15-8-14(11-25(18)20(17)27)10-24(12-15)21(28)22(29)30/h2-7,14-15H,8-12H2,1H3,(H,23,26)(H,29,30).

What are the key properties of 2-[5-[[2-(4-methoxyphenyl)acetyl]amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoacetic acid?

2-[5-[[2-(4-methoxyphenyl)acetyl]amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoacetic acid has a molecular weight of 425.44 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[2-(4-methoxyphenyl)acetyl]amino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoacetic acid is sourced from PubChem (CID 73133435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).