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

C27H27N5O3 — CID 2005197

About N-(5-cyano-11-methyl-2-oxo-7-pentyl-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-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-2-ethoxybenzamide (PubChem CID 2005197) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is N-(5-cyano-11-methyl-2-oxo-7-pentyl-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-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-2-ethoxybenzamide
• PubChem CID: 2005197
• Molecular Formula: C27H27N5O3
• Molecular Weight: 469.55 g/mol
• Exact Mass: 469.21
• IUPAC Name: N-(5-cyano-11-methyl-2-oxo-7-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-2-ethoxybenzamide
• SMILES: CCCCCn1/c(=N/C(=O)c2ccccc2OCC)c(C#N)cc2c(=O)n3cccc(C)c3nc21
• InChI: InChI=1S/C27H27N5O3/c1-4-6-9-14-31-24(30-26(33)20-12-7-8-13-22(20)35-5-2)19(17-28)16-21-25(31)29-23-18(3)11-10-15-32(23)27(21)34/h7-8,10-13,15-16H,4-6,9,14H2,1-3H3/b30-24+
• InChIKey: NEUROGNGJRIIEB-BGABXYSRSA-N
• XLogP: 4.16
• TPSA: 101.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.55
LogP ≤ 5	4.16
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 N-(5-cyano-11-methyl-2-oxo-7-pentyl-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-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-2-ethoxybenzamide (CID 2005197) is N-(5-cyano-11-methyl-2-oxo-7-pentyl-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-pentyl-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-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-2-ethoxybenzamide is CCCCCn1/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-pentyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-6-ylidene)-2-ethoxybenzamide?

The InChIKey is NEUROGNGJRIIEB-BGABXYSRSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-4-6-9-14-31-24(30-26(33)20-12-7-8-13-22(20)35-5-2)19(17-28)16-21-25(31)29-23-18(3)11-10-15-32(23)27(21)34/h7-8,10-13,15-16H,4-6,9,14H2,1-3H3/b30-24+.

What are the key properties of N-(5-cyano-11-methyl-2-oxo-7-pentyl-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-pentyl-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 469.55 g/mol, XLogP of 4.16, 7 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-pentyl-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 2005197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).