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

C29H22N4O6 — CID 5056263

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

ethyl 6-(1,3-benzodioxole-5-carbonylimino)-7-benzyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 5056263) has the molecular formula C29H22N4O6 and a molecular weight of 522.52 g/mol. Its IUPAC name is ethyl 6-(1,3-benzodioxole-5-carbonylimino)-7-benzyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(1,3-benzodioxole-5-carbonylimino)-7-benzyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 5056263
• Molecular Formula: C29H22N4O6
• Molecular Weight: 522.52 g/mol
• Exact Mass: 522.15
• IUPAC Name: ethyl 6-(1,3-benzodioxole-5-carbonylimino)-7-benzyl-2-oxo-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)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H22N4O6/c1-2-37-29(36)21-15-20-25(30-24-10-6-7-13-32(24)28(20)35)33(16-18-8-4-3-5-9-18)26(21)31-27(34)19-11-12-22-23(14-19)39-17-38-22/h3-15H,2,16-17H2,1H3/b31-26+
• InChIKey: ZIGSUFZLJCGBFZ-GKPLWNPISA-N
• XLogP: 3.34
• TPSA: 113.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.52
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 6-(1,3-benzodioxole-5-carbonylimino)-7-benzyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 5056263) is ethyl 6-(1,3-benzodioxole-5-carbonylimino)-7-benzyl-2-oxo-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 6-(1,3-benzodioxole-5-carbonylimino)-7-benzyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The canonical SMILES for ethyl 6-(1,3-benzodioxole-5-carbonylimino)-7-benzyl-2-oxo-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)c1ccc2c(c1)OCO2.

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

The InChIKey is ZIGSUFZLJCGBFZ-GKPLWNPISA-N. The full InChI is InChI=1S/C29H22N4O6/c1-2-37-29(36)21-15-20-25(30-24-10-6-7-13-32(24)28(20)35)33(16-18-8-4-3-5-9-18)26(21)31-27(34)19-11-12-22-23(14-19)39-17-38-22/h3-15H,2,16-17H2,1H3/b31-26+.

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

ethyl 6-(1,3-benzodioxole-5-carbonylimino)-7-benzyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 522.52 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(1,3-benzodioxole-5-carbonylimino)-7-benzyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 5056263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).