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

C30H28N4O8 — CID 2068949

About ethyl 7-(furan-2-ylmethyl)-11-methyl-2-oxo-6-(3,4,5-trimethoxybenzoyl)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-trimethoxybenzoyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2068949) has the molecular formula C30H28N4O8 and a molecular weight of 572.57 g/mol. Its IUPAC name is ethyl 7-(furan-2-ylmethyl)-11-methyl-2-oxo-6-(3,4,5-trimethoxybenzoyl)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-trimethoxybenzoyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 2068949
• Molecular Formula: C30H28N4O8
• Molecular Weight: 572.57 g/mol
• Exact Mass: 572.19
• IUPAC Name: ethyl 7-(furan-2-ylmethyl)-11-methyl-2-oxo-6-(3,4,5-trimethoxybenzoyl)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(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C30H28N4O8/c1-6-41-30(37)21-15-20-26(31-25-17(2)9-7-11-33(25)29(20)36)34(16-19-10-8-12-42-19)27(21)32-28(35)18-13-22(38-3)24(40-5)23(14-18)39-4/h7-15H,6,16H2,1-5H3/b32-27+
• InChIKey: WIAMMFOXMIQPOE-QVAGMWBUSA-N
• XLogP: 3.54
• TPSA: 135.86 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.57
LogP ≤ 5	3.54
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-trimethoxybenzoyl)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-trimethoxybenzoyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2068949) is ethyl 7-(furan-2-ylmethyl)-11-methyl-2-oxo-6-(3,4,5-trimethoxybenzoyl)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-trimethoxybenzoyl)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-trimethoxybenzoyl)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(OC)c(OC)c(OC)c1.

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

The InChIKey is WIAMMFOXMIQPOE-QVAGMWBUSA-N. The full InChI is InChI=1S/C30H28N4O8/c1-6-41-30(37)21-15-20-26(31-25-17(2)9-7-11-33(25)29(20)36)34(16-19-10-8-12-42-19)27(21)32-28(35)18-13-22(38-3)24(40-5)23(14-18)39-4/h7-15H,6,16H2,1-5H3/b32-27+.

What are the key properties of ethyl 7-(furan-2-ylmethyl)-11-methyl-2-oxo-6-(3,4,5-trimethoxybenzoyl)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-trimethoxybenzoyl)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 572.57 g/mol, XLogP of 3.54, 8 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-trimethoxybenzoyl)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 2068949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).