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

C26H25ClN4O4 — CID 2030267

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

ethyl 6-(4-chlorobenzoyl)imino-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2030267) has the molecular formula C26H25ClN4O4 and a molecular weight of 492.96 g/mol. Its IUPAC name is ethyl 6-(4-chlorobenzoyl)imino-2-oxo-7-pentyl-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-(4-chlorobenzoyl)imino-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 2030267
• Molecular Formula: C26H25ClN4O4
• Molecular Weight: 492.96 g/mol
• Exact Mass: 492.16
• IUPAC Name: ethyl 6-(4-chlorobenzoyl)imino-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• SMILES: CCCCCn1/c(=N/C(=O)c2ccc(Cl)cc2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
• InChI: InChI=1S/C26H25ClN4O4/c1-3-5-7-15-31-22-19(25(33)30-14-8-6-9-21(30)28-22)16-20(26(34)35-4-2)23(31)29-24(32)17-10-12-18(27)13-11-17/h6,8-14,16H,3-5,7,15H2,1-2H3/b29-23+
• InChIKey: SRFLYBHGNCKTDT-BYNJWEBRSA-N
• XLogP: 4.41
• TPSA: 95.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.96
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-chlorobenzoyl)imino-2-oxo-7-pentyl-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-(4-chlorobenzoyl)imino-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2030267) is ethyl 6-(4-chlorobenzoyl)imino-2-oxo-7-pentyl-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-(4-chlorobenzoyl)imino-2-oxo-7-pentyl-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-(4-chlorobenzoyl)imino-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is CCCCCn1/c(=N/C(=O)c2ccc(Cl)cc2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21.

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

The InChIKey is SRFLYBHGNCKTDT-BYNJWEBRSA-N. The full InChI is InChI=1S/C26H25ClN4O4/c1-3-5-7-15-31-22-19(25(33)30-14-8-6-9-21(30)28-22)16-20(26(34)35-4-2)23(31)29-24(32)17-10-12-18(27)13-11-17/h6,8-14,16H,3-5,7,15H2,1-2H3/b29-23+.

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

ethyl 6-(4-chlorobenzoyl)imino-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 492.96 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(4-chlorobenzoyl)imino-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 2030267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).