N-(5-cyano-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-2-ethoxybenzamide

C25H23N5O3 — CID 2007045

About N-(5-cyano-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-2-ethoxybenzamide

N-(5-cyano-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-2-ethoxybenzamide (PubChem CID 2007045) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is N-(5-cyano-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-2-ethoxybenzamide.

Molecular Properties

• Compound Name: N-(5-cyano-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-2-ethoxybenzamide
• PubChem CID: 2007045
• Molecular Formula: C25H23N5O3
• Molecular Weight: 441.49 g/mol
• Exact Mass: 441.18
• IUPAC Name: N-(5-cyano-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-2-ethoxybenzamide
• SMILES: CCCn1/c(=N/C(=O)c2ccccc2OCC)c(C#N)cc2c(=O)n3cccc(C)c3nc21
• InChI: InChI=1S/C25H23N5O3/c1-4-12-29-22(28-24(31)18-10-6-7-11-20(18)33-5-2)17(15-26)14-19-23(29)27-21-16(3)9-8-13-30(21)25(19)32/h6-11,13-14H,4-5,12H2,1-3H3/b28-22+
• InChIKey: YIWSSJKMGRVEAN-XAYXJRQQSA-N
• XLogP: 3.38
• TPSA: 101.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.49
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-2-ethoxybenzamide?

The IUPAC name of N-(5-cyano-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-2-ethoxybenzamide (CID 2007045) is N-(5-cyano-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-2-ethoxybenzamide.

What is the SMILES notation for N-(5-cyano-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-2-ethoxybenzamide?

The canonical SMILES for N-(5-cyano-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-2-ethoxybenzamide is CCCn1/c(=N/C(=O)c2ccccc2OCC)c(C#N)cc2c(=O)n3cccc(C)c3nc21.

What is the InChIKey of N-(5-cyano-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-2-ethoxybenzamide?

The InChIKey is YIWSSJKMGRVEAN-XAYXJRQQSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-4-12-29-22(28-24(31)18-10-6-7-11-20(18)33-5-2)17(15-26)14-19-23(29)27-21-16(3)9-8-13-30(21)25(19)32/h6-11,13-14H,4-5,12H2,1-3H3/b28-22+.

What are the key properties of N-(5-cyano-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-2-ethoxybenzamide?

N-(5-cyano-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-2-ethoxybenzamide has a molecular weight of 441.49 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-cyano-11-methyl-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-2-ethoxybenzamide is sourced from PubChem (CID 2007045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).