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

C31H28N4O5 — CID 3557544

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

ethyl 6-(4-ethoxybenzoyl)imino-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 3557544) has the molecular formula C31H28N4O5 and a molecular weight of 536.59 g/mol. Its IUPAC name is ethyl 6-(4-ethoxybenzoyl)imino-2-oxo-7-(2-phenylethyl)-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-(4-ethoxybenzoyl)imino-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 3557544
• Molecular Formula: C31H28N4O5
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.21
• IUPAC Name: ethyl 6-(4-ethoxybenzoyl)imino-2-oxo-7-(2-phenylethyl)-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(CCc2ccccc2)/c1=N/C(=O)c1ccc(OCC)cc1
• InChI: InChI=1S/C31H28N4O5/c1-3-39-23-15-13-22(14-16-23)29(36)33-28-25(31(38)40-4-2)20-24-27(32-26-12-8-9-18-34(26)30(24)37)35(28)19-17-21-10-6-5-7-11-21/h5-16,18,20H,3-4,17,19H2,1-2H3/b33-28+
• InChIKey: XNQNKEZGMREJQI-PJJLUWSFSA-N
• XLogP: 4.21
• TPSA: 104.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	4.21
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 6-(4-ethoxybenzoyl)imino-2-oxo-7-(2-phenylethyl)-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-(4-ethoxybenzoyl)imino-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 3557544) is ethyl 6-(4-ethoxybenzoyl)imino-2-oxo-7-(2-phenylethyl)-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-(4-ethoxybenzoyl)imino-2-oxo-7-(2-phenylethyl)-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-(4-ethoxybenzoyl)imino-2-oxo-7-(2-phenylethyl)-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(CCc2ccccc2)/c1=N/C(=O)c1ccc(OCC)cc1.

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

The InChIKey is XNQNKEZGMREJQI-PJJLUWSFSA-N. The full InChI is InChI=1S/C31H28N4O5/c1-3-39-23-15-13-22(14-16-23)29(36)33-28-25(31(38)40-4-2)20-24-27(32-26-12-8-9-18-34(26)30(24)37)35(28)19-17-21-10-6-5-7-11-21/h5-16,18,20H,3-4,17,19H2,1-2H3/b33-28+.

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

ethyl 6-(4-ethoxybenzoyl)imino-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 536.59 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(4-ethoxybenzoyl)imino-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 3557544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).