ethyl 7-(furan-2-ylmethyl)-11-methyl-2-oxo-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

C33H34N4O8 — CID 4921058

About ethyl 7-(furan-2-ylmethyl)-11-methyl-2-oxo-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 7-(furan-2-ylmethyl)-11-methyl-2-oxo-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 4921058) has the molecular formula C33H34N4O8 and a molecular weight of 614.65 g/mol. Its IUPAC name is ethyl 7-(furan-2-ylmethyl)-11-methyl-2-oxo-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 7-(furan-2-ylmethyl)-11-methyl-2-oxo-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: 4921058
• Molecular Formula: C33H34N4O8
• Molecular Weight: 614.65 g/mol
• Exact Mass: 614.24
• IUPAC Name: ethyl 7-(furan-2-ylmethyl)-11-methyl-2-oxo-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)n3cccc(C)c3nc2n(Cc2ccco2)/c1=N/C(=O)c1cc(OCC)c(OCC)c(OCC)c1
• InChI: InChI=1S/C33H34N4O8/c1-6-41-25-16-21(17-26(42-7-2)27(25)43-8-3)31(38)35-30-24(33(40)44-9-4)18-23-29(37(30)19-22-13-11-15-45-22)34-28-20(5)12-10-14-36(28)32(23)39/h10-18H,6-9,19H2,1-5H3/b35-30+
• InChIKey: LXHPGUOGLHZNTR-WUZYOQQESA-N
• XLogP: 4.71
• TPSA: 135.86 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.65
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(furan-2-ylmethyl)-11-methyl-2-oxo-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 7-(furan-2-ylmethyl)-11-methyl-2-oxo-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 4921058) is ethyl 7-(furan-2-ylmethyl)-11-methyl-2-oxo-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 7-(furan-2-ylmethyl)-11-methyl-2-oxo-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 7-(furan-2-ylmethyl)-11-methyl-2-oxo-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)n3cccc(C)c3nc2n(Cc2ccco2)/c1=N/C(=O)c1cc(OCC)c(OCC)c(OCC)c1.

What is the InChIKey of ethyl 7-(furan-2-ylmethyl)-11-methyl-2-oxo-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 LXHPGUOGLHZNTR-WUZYOQQESA-N. The full InChI is InChI=1S/C33H34N4O8/c1-6-41-25-16-21(17-26(42-7-2)27(25)43-8-3)31(38)35-30-24(33(40)44-9-4)18-23-29(37(30)19-22-13-11-15-45-22)34-28-20(5)12-10-14-36(28)32(23)39/h10-18H,6-9,19H2,1-5H3/b35-30+.

What are the key properties of ethyl 7-(furan-2-ylmethyl)-11-methyl-2-oxo-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 7-(furan-2-ylmethyl)-11-methyl-2-oxo-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 614.65 g/mol, XLogP of 4.71, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-(furan-2-ylmethyl)-11-methyl-2-oxo-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 4921058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).