ethyl 7-benzyl-2-oxo-6-(2-phenoxyacetyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

C29H24N4O5 — CID 5181599

About ethyl 7-benzyl-2-oxo-6-(2-phenoxyacetyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

ethyl 7-benzyl-2-oxo-6-(2-phenoxyacetyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 5181599) has the molecular formula C29H24N4O5 and a molecular weight of 508.53 g/mol. Its IUPAC name is ethyl 7-benzyl-2-oxo-6-(2-phenoxyacetyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-benzyl-2-oxo-6-(2-phenoxyacetyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 5181599
• Molecular Formula: C29H24N4O5
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.17
• IUPAC Name: ethyl 7-benzyl-2-oxo-6-(2-phenoxyacetyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• SMILES: CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N/C(=O)COc1ccccc1
• InChI: InChI=1S/C29H24N4O5/c1-2-37-29(36)23-17-22-26(30-24-15-9-10-16-32(24)28(22)35)33(18-20-11-5-3-6-12-20)27(23)31-25(34)19-38-21-13-7-4-8-14-21/h3-17H,2,18-19H2,1H3/b31-27+
• InChIKey: BLYLJEGLISKXNE-TVKQRKNISA-N
• XLogP: 3.38
• TPSA: 104.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 7-benzyl-2-oxo-6-(2-phenoxyacetyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The IUPAC name of ethyl 7-benzyl-2-oxo-6-(2-phenoxyacetyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 5181599) is ethyl 7-benzyl-2-oxo-6-(2-phenoxyacetyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

What is the SMILES notation for ethyl 7-benzyl-2-oxo-6-(2-phenoxyacetyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The canonical SMILES for ethyl 7-benzyl-2-oxo-6-(2-phenoxyacetyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N/C(=O)COc1ccccc1.

What is the InChIKey of ethyl 7-benzyl-2-oxo-6-(2-phenoxyacetyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The InChIKey is BLYLJEGLISKXNE-TVKQRKNISA-N. The full InChI is InChI=1S/C29H24N4O5/c1-2-37-29(36)23-17-22-26(30-24-15-9-10-16-32(24)28(22)35)33(18-20-11-5-3-6-12-20)27(23)31-25(34)19-38-21-13-7-4-8-14-21/h3-17H,2,18-19H2,1H3/b31-27+.

What are the key properties of ethyl 7-benzyl-2-oxo-6-(2-phenoxyacetyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

ethyl 7-benzyl-2-oxo-6-(2-phenoxyacetyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 508.53 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-benzyl-2-oxo-6-(2-phenoxyacetyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 5181599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).