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

C29H26N4O5 — CID 23826493

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

ethyl 7-(furan-2-ylmethyl)-2-oxo-6-(2-phenylbutanoylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 23826493) has the molecular formula C29H26N4O5 and a molecular weight of 510.55 g/mol. Its IUPAC name is ethyl 7-(furan-2-ylmethyl)-2-oxo-6-(2-phenylbutanoylimino)-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)-2-oxo-6-(2-phenylbutanoylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 23826493
• Molecular Formula: C29H26N4O5
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.19
• IUPAC Name: ethyl 7-(furan-2-ylmethyl)-2-oxo-6-(2-phenylbutanoylimino)-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(Cc2ccco2)/c1=N/C(=O)C(CC)c1ccccc1
• InChI: InChI=1S/C29H26N4O5/c1-3-21(19-11-6-5-7-12-19)27(34)31-26-23(29(36)37-4-2)17-22-25(33(26)18-20-13-10-16-38-20)30-24-14-8-9-15-32(24)28(22)35/h5-17,21H,3-4,18H2,1-2H3/b31-26+
• InChIKey: VNGULFUCAQKEHN-GKPLWNPISA-N
• XLogP: 4.09
• TPSA: 108.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	4.09
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 7-(furan-2-ylmethyl)-2-oxo-6-(2-phenylbutanoylimino)-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)-2-oxo-6-(2-phenylbutanoylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 23826493) is ethyl 7-(furan-2-ylmethyl)-2-oxo-6-(2-phenylbutanoylimino)-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)-2-oxo-6-(2-phenylbutanoylimino)-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)-2-oxo-6-(2-phenylbutanoylimino)-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(Cc2ccco2)/c1=N/C(=O)C(CC)c1ccccc1.

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

The InChIKey is VNGULFUCAQKEHN-GKPLWNPISA-N. The full InChI is InChI=1S/C29H26N4O5/c1-3-21(19-11-6-5-7-12-19)27(34)31-26-23(29(36)37-4-2)17-22-25(33(26)18-20-13-10-16-38-20)30-24-14-8-9-15-32(24)28(22)35/h5-17,21H,3-4,18H2,1-2H3/b31-26+.

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

ethyl 7-(furan-2-ylmethyl)-2-oxo-6-(2-phenylbutanoylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 510.55 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-(furan-2-ylmethyl)-2-oxo-6-(2-phenylbutanoylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 23826493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).