ethyl 6-(3,5-dimethylbenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

C26H26N4O4 — CID 2058044

About ethyl 6-(3,5-dimethylbenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

ethyl 6-(3,5-dimethylbenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2058044) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is ethyl 6-(3,5-dimethylbenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(3,5-dimethylbenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 2058044
• Molecular Formula: C26H26N4O4
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.20
• IUPAC Name: ethyl 6-(3,5-dimethylbenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• SMILES: CCCn1/c(=N/C(=O)c2cc(C)cc(C)c2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
• InChI: InChI=1S/C26H26N4O4/c1-5-10-30-22-19(25(32)29-11-8-7-9-21(29)27-22)15-20(26(33)34-6-2)23(30)28-24(31)18-13-16(3)12-17(4)14-18/h7-9,11-15H,5-6,10H2,1-4H3/b28-23+
• InChIKey: PKUJIAVCFGLZAI-WEMUOSSPSA-N
• XLogP: 3.59
• TPSA: 95.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	3.59
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 ethyl 6-(3,5-dimethylbenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The IUPAC name of ethyl 6-(3,5-dimethylbenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2058044) is ethyl 6-(3,5-dimethylbenzoyl)imino-2-oxo-7-propyl-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 6-(3,5-dimethylbenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The canonical SMILES for ethyl 6-(3,5-dimethylbenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is CCCn1/c(=N/C(=O)c2cc(C)cc(C)c2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21.

What is the InChIKey of ethyl 6-(3,5-dimethylbenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The InChIKey is PKUJIAVCFGLZAI-WEMUOSSPSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-5-10-30-22-19(25(32)29-11-8-7-9-21(29)27-22)15-20(26(33)34-6-2)23(30)28-24(31)18-13-16(3)12-17(4)14-18/h7-9,11-15H,5-6,10H2,1-4H3/b28-23+.

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

ethyl 6-(3,5-dimethylbenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 458.52 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(3,5-dimethylbenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 2058044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).