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

C35H36N4O7 — CID 3665619

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

ethyl 2-oxo-7-(2-phenylethyl)-6-(3,4,5-triethoxybenzoyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 3665619) has the molecular formula C35H36N4O7 and a molecular weight of 624.69 g/mol. Its IUPAC name is ethyl 2-oxo-7-(2-phenylethyl)-6-(3,4,5-triethoxybenzoyl)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 2-oxo-7-(2-phenylethyl)-6-(3,4,5-triethoxybenzoyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 3665619
• Molecular Formula: C35H36N4O7
• Molecular Weight: 624.69 g/mol
• Exact Mass: 624.26
• IUPAC Name: ethyl 2-oxo-7-(2-phenylethyl)-6-(3,4,5-triethoxybenzoyl)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(CCc2ccccc2)/c1=N/C(=O)c1cc(OCC)c(OCC)c(OCC)c1
• InChI: InChI=1S/C35H36N4O7/c1-5-43-27-20-24(21-28(44-6-2)30(27)45-7-3)33(40)37-32-26(35(42)46-8-4)22-25-31(36-29-16-12-13-18-38(29)34(25)41)39(32)19-17-23-14-10-9-11-15-23/h9-16,18,20-22H,5-8,17,19H2,1-4H3/b37-32+
• InChIKey: DBVDURLYQYVGOQ-BQNXFWFHSA-N
• XLogP: 5.01
• TPSA: 122.72 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.69
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-7-(2-phenylethyl)-6-(3,4,5-triethoxybenzoyl)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 2-oxo-7-(2-phenylethyl)-6-(3,4,5-triethoxybenzoyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 3665619) is ethyl 2-oxo-7-(2-phenylethyl)-6-(3,4,5-triethoxybenzoyl)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 2-oxo-7-(2-phenylethyl)-6-(3,4,5-triethoxybenzoyl)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 2-oxo-7-(2-phenylethyl)-6-(3,4,5-triethoxybenzoyl)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(CCc2ccccc2)/c1=N/C(=O)c1cc(OCC)c(OCC)c(OCC)c1.

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

The InChIKey is DBVDURLYQYVGOQ-BQNXFWFHSA-N. The full InChI is InChI=1S/C35H36N4O7/c1-5-43-27-20-24(21-28(44-6-2)30(27)45-7-3)33(40)37-32-26(35(42)46-8-4)22-25-31(36-29-16-12-13-18-38(29)34(25)41)39(32)19-17-23-14-10-9-11-15-23/h9-16,18,20-22H,5-8,17,19H2,1-4H3/b37-32+.

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

ethyl 2-oxo-7-(2-phenylethyl)-6-(3,4,5-triethoxybenzoyl)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 624.69 g/mol, XLogP of 5.01, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-oxo-7-(2-phenylethyl)-6-(3,4,5-triethoxybenzoyl)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 3665619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).