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

C23H21N5O5 — CID 2158286

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

ethyl 7-(2-methoxyethyl)-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2158286) has the molecular formula C23H21N5O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is ethyl 7-(2-methoxyethyl)-2-oxo-6-(pyridine-3-carbonylimino)-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-(2-methoxyethyl)-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 2158286
• Molecular Formula: C23H21N5O5
• Molecular Weight: 447.45 g/mol
• Exact Mass: 447.15
• IUPAC Name: ethyl 7-(2-methoxyethyl)-2-oxo-6-(pyridine-3-carbonylimino)-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(CCOC)/c1=N/C(=O)c1cccnc1
• InChI: InChI=1S/C23H21N5O5/c1-3-33-23(31)17-13-16-19(25-18-8-4-5-10-27(18)22(16)30)28(11-12-32-2)20(17)26-21(29)15-7-6-9-24-14-15/h4-10,13-14H,3,11-12H2,1-2H3/b26-20+
• InChIKey: YSIKFCBKQMSLCN-LHLOQNFPSA-N
• XLogP: 1.61
• TPSA: 117.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.45
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(2-methoxyethyl)-2-oxo-6-(pyridine-3-carbonylimino)-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-(2-methoxyethyl)-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2158286) is ethyl 7-(2-methoxyethyl)-2-oxo-6-(pyridine-3-carbonylimino)-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-(2-methoxyethyl)-2-oxo-6-(pyridine-3-carbonylimino)-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-(2-methoxyethyl)-2-oxo-6-(pyridine-3-carbonylimino)-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(CCOC)/c1=N/C(=O)c1cccnc1.

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

The InChIKey is YSIKFCBKQMSLCN-LHLOQNFPSA-N. The full InChI is InChI=1S/C23H21N5O5/c1-3-33-23(31)17-13-16-19(25-18-8-4-5-10-27(18)22(16)30)28(11-12-32-2)20(17)26-21(29)15-7-6-9-24-14-15/h4-10,13-14H,3,11-12H2,1-2H3/b26-20+.

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

ethyl 7-(2-methoxyethyl)-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 447.45 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-(2-methoxyethyl)-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 2158286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).