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

C28H28N4O6 — CID 4580505

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

ethyl 6-(2-ethoxybenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 4580505) has the molecular formula C28H28N4O6 and a molecular weight of 516.55 g/mol. Its IUPAC name is ethyl 6-(2-ethoxybenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-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-(2-ethoxybenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 4580505
• Molecular Formula: C28H28N4O6
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.20
• IUPAC Name: ethyl 6-(2-ethoxybenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-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(CC2CCCO2)/c1=N/C(=O)c1ccccc1OCC
• InChI: InChI=1S/C28H28N4O6/c1-3-36-22-12-6-5-11-19(22)26(33)30-25-21(28(35)37-4-2)16-20-24(32(25)17-18-10-9-15-38-18)29-23-13-7-8-14-31(23)27(20)34/h5-8,11-14,16,18H,3-4,9-10,15,17H2,1-2H3/b30-25+
• InChIKey: HJXIYQXIWYBSBY-QCWLDUFUSA-N
• XLogP: 3.14
• TPSA: 113.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	3.14
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-(2-ethoxybenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-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-(2-ethoxybenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 4580505) is ethyl 6-(2-ethoxybenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-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-(2-ethoxybenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-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-(2-ethoxybenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-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(CC2CCCO2)/c1=N/C(=O)c1ccccc1OCC.

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

The InChIKey is HJXIYQXIWYBSBY-QCWLDUFUSA-N. The full InChI is InChI=1S/C28H28N4O6/c1-3-36-22-12-6-5-11-19(22)26(33)30-25-21(28(35)37-4-2)16-20-24(32(25)17-18-10-9-15-38-18)29-23-13-7-8-14-31(23)27(20)34/h5-8,11-14,16,18H,3-4,9-10,15,17H2,1-2H3/b30-25+.

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

ethyl 6-(2-ethoxybenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 516.55 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(2-ethoxybenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 4580505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).