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

C35H28N4O4 — CID 3665623

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

ethyl 2-oxo-6-(4-phenylbenzoyl)imino-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 3665623) has the molecular formula C35H28N4O4 and a molecular weight of 568.63 g/mol. Its IUPAC name is ethyl 2-oxo-6-(4-phenylbenzoyl)imino-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 2-oxo-6-(4-phenylbenzoyl)imino-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 3665623
• Molecular Formula: C35H28N4O4
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.21
• IUPAC Name: ethyl 2-oxo-6-(4-phenylbenzoyl)imino-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(-c2ccccc2)cc1
• InChI: InChI=1S/C35H28N4O4/c1-2-43-35(42)29-23-28-31(36-30-15-9-10-21-38(30)34(28)41)39(22-20-24-11-5-3-6-12-24)32(29)37-33(40)27-18-16-26(17-19-27)25-13-7-4-8-14-25/h3-19,21,23H,2,20,22H2,1H3/b37-32+
• InChIKey: VFTRTYIIVXOXIA-BQNXFWFHSA-N
• XLogP: 5.48
• TPSA: 95.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-6-(4-phenylbenzoyl)imino-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 2-oxo-6-(4-phenylbenzoyl)imino-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 3665623) is ethyl 2-oxo-6-(4-phenylbenzoyl)imino-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 2-oxo-6-(4-phenylbenzoyl)imino-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 2-oxo-6-(4-phenylbenzoyl)imino-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(-c2ccccc2)cc1.

What is the InChIKey of ethyl 2-oxo-6-(4-phenylbenzoyl)imino-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 VFTRTYIIVXOXIA-BQNXFWFHSA-N. The full InChI is InChI=1S/C35H28N4O4/c1-2-43-35(42)29-23-28-31(36-30-15-9-10-21-38(30)34(28)41)39(22-20-24-11-5-3-6-12-24)32(29)37-33(40)27-18-16-26(17-19-27)25-13-7-4-8-14-25/h3-19,21,23H,2,20,22H2,1H3/b37-32+.

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

ethyl 2-oxo-6-(4-phenylbenzoyl)imino-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 568.63 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-oxo-6-(4-phenylbenzoyl)imino-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 3665623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).