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

C27H24N4O5 — CID 2155922

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

ethyl 6-(1-benzofuran-2-carbonylimino)-7-butyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2155922) has the molecular formula C27H24N4O5 and a molecular weight of 484.51 g/mol. Its IUPAC name is ethyl 6-(1-benzofuran-2-carbonylimino)-7-butyl-2-oxo-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-(1-benzofuran-2-carbonylimino)-7-butyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 2155922
• Molecular Formula: C27H24N4O5
• Molecular Weight: 484.51 g/mol
• Exact Mass: 484.17
• IUPAC Name: ethyl 6-(1-benzofuran-2-carbonylimino)-7-butyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• SMILES: CCCCn1/c(=N/C(=O)c2cc3ccccc3o2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
• InChI: InChI=1S/C27H24N4O5/c1-3-5-13-31-23-18(26(33)30-14-9-8-12-22(30)28-23)16-19(27(34)35-4-2)24(31)29-25(32)21-15-17-10-6-7-11-20(17)36-21/h6-12,14-16H,3-5,13H2,1-2H3/b29-24+
• InChIKey: FHUFNKUPYJXKQD-RMLRFSFXSA-N
• XLogP: 4.11
• TPSA: 108.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.51
LogP ≤ 5	4.11
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-(1-benzofuran-2-carbonylimino)-7-butyl-2-oxo-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-(1-benzofuran-2-carbonylimino)-7-butyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2155922) is ethyl 6-(1-benzofuran-2-carbonylimino)-7-butyl-2-oxo-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-(1-benzofuran-2-carbonylimino)-7-butyl-2-oxo-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-(1-benzofuran-2-carbonylimino)-7-butyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is CCCCn1/c(=N/C(=O)c2cc3ccccc3o2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21.

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

The InChIKey is FHUFNKUPYJXKQD-RMLRFSFXSA-N. The full InChI is InChI=1S/C27H24N4O5/c1-3-5-13-31-23-18(26(33)30-14-9-8-12-22(30)28-23)16-19(27(34)35-4-2)24(31)29-25(32)21-15-17-10-6-7-11-20(17)36-21/h6-12,14-16H,3-5,13H2,1-2H3/b29-24+.

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

ethyl 6-(1-benzofuran-2-carbonylimino)-7-butyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 484.51 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(1-benzofuran-2-carbonylimino)-7-butyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 2155922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).