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

C26H27N5O4 — CID 2030910

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

ethyl 11-methyl-2-oxo-7-pentyl-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 2030910) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is ethyl 11-methyl-2-oxo-7-pentyl-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 11-methyl-2-oxo-7-pentyl-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: 2030910
• Molecular Formula: C26H27N5O4
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.21
• IUPAC Name: ethyl 11-methyl-2-oxo-7-pentyl-6-(pyridine-3-carbonylimino)-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)c2cccnc2)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21
• InChI: InChI=1S/C26H27N5O4/c1-4-6-7-13-30-22-19(25(33)31-14-9-10-17(3)21(31)28-22)15-20(26(34)35-5-2)23(30)29-24(32)18-11-8-12-27-16-18/h8-12,14-16H,4-7,13H2,1-3H3/b29-23+
• InChIKey: XMDGZBBVANYOKI-BYNJWEBRSA-N
• XLogP: 3.46
• TPSA: 107.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 11-methyl-2-oxo-7-pentyl-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 11-methyl-2-oxo-7-pentyl-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2030910) is ethyl 11-methyl-2-oxo-7-pentyl-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 11-methyl-2-oxo-7-pentyl-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 11-methyl-2-oxo-7-pentyl-6-(pyridine-3-carbonylimino)-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)c2cccnc2)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21.

What is the InChIKey of ethyl 11-methyl-2-oxo-7-pentyl-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 XMDGZBBVANYOKI-BYNJWEBRSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-4-6-7-13-30-22-19(25(33)31-14-9-10-17(3)21(31)28-22)15-20(26(34)35-5-2)23(30)29-24(32)18-11-8-12-27-16-18/h8-12,14-16H,4-7,13H2,1-3H3/b29-23+.

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

ethyl 11-methyl-2-oxo-7-pentyl-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 473.53 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 11-methyl-2-oxo-7-pentyl-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 2030910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).