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)-3,4-dimethoxybenzamide

C25H23N5O4 — CID 4669108

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)-3,4-dimethoxybenzamide

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)-3,4-dimethoxybenzamide (PubChem CID 4669108) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 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)-3,4-dimethoxybenzamide.

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)-3,4-dimethoxybenzamide
• PubChem CID: 4669108
• Molecular Formula: C25H23N5O4
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.18
• 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)-3,4-dimethoxybenzamide
• SMILES: CCCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21
• InChI: InChI=1S/C25H23N5O4/c1-5-10-29-22(28-24(31)16-8-9-19(33-3)20(13-16)34-4)17(14-26)12-18-23(29)27-21-15(2)7-6-11-30(21)25(18)32/h6-9,11-13H,5,10H2,1-4H3/b28-22+
• InChIKey: QDBDOOFUYUCREV-XAYXJRQQSA-N
• XLogP: 3.00
• TPSA: 110.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.49
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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)-3,4-dimethoxybenzamide?

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)-3,4-dimethoxybenzamide (CID 4669108) 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)-3,4-dimethoxybenzamide.

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)-3,4-dimethoxybenzamide?

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)-3,4-dimethoxybenzamide is CCCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)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)-3,4-dimethoxybenzamide?

The InChIKey is QDBDOOFUYUCREV-XAYXJRQQSA-N. The full InChI is InChI=1S/C25H23N5O4/c1-5-10-29-22(28-24(31)16-8-9-19(33-3)20(13-16)34-4)17(14-26)12-18-23(29)27-21-15(2)7-6-11-30(21)25(18)32/h6-9,11-13H,5,10H2,1-4H3/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)-3,4-dimethoxybenzamide?

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)-3,4-dimethoxybenzamide has a molecular weight of 457.49 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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)-3,4-dimethoxybenzamide is sourced from PubChem (CID 4669108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).