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

C26H25N5O2 — CID 2005293

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

N-(7-butyl-5-cyano-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-3,5-dimethylbenzamide (PubChem CID 2005293) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-(7-butyl-5-cyano-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-3,5-dimethylbenzamide.

Molecular Properties

• Compound Name: N-(7-butyl-5-cyano-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-3,5-dimethylbenzamide
• PubChem CID: 2005293
• Molecular Formula: C26H25N5O2
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.20
• IUPAC Name: N-(7-butyl-5-cyano-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-3,5-dimethylbenzamide
• SMILES: CCCCn1/c(=N/C(=O)c2cc(C)cc(C)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21
• InChI: InChI=1S/C26H25N5O2/c1-5-6-9-30-23(29-25(32)19-12-16(2)11-17(3)13-19)20(15-27)14-21-24(30)28-22-18(4)8-7-10-31(22)26(21)33/h7-8,10-14H,5-6,9H2,1-4H3/b29-23+
• InChIKey: AIEFZCFEGGBAQL-BYNJWEBRSA-N
• XLogP: 3.99
• TPSA: 92.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(7-butyl-5-cyano-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-3,5-dimethylbenzamide (CID 2005293) is N-(7-butyl-5-cyano-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-3,5-dimethylbenzamide.

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

The canonical SMILES for N-(7-butyl-5-cyano-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-3,5-dimethylbenzamide is CCCCn1/c(=N/C(=O)c2cc(C)cc(C)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21.

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

The InChIKey is AIEFZCFEGGBAQL-BYNJWEBRSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-5-6-9-30-23(29-25(32)19-12-16(2)11-17(3)13-19)20(15-27)14-21-24(30)28-22-18(4)8-7-10-31(22)26(21)33/h7-8,10-14H,5-6,9H2,1-4H3/b29-23+.

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

N-(7-butyl-5-cyano-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-3,5-dimethylbenzamide has a molecular weight of 439.52 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-butyl-5-cyano-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-3,5-dimethylbenzamide is sourced from PubChem (CID 2005293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).