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

C27H28N4O7 — CID 3379222

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

ethyl 6-(3,5-dimethoxybenzoyl)imino-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 3379222) has the molecular formula C27H28N4O7 and a molecular weight of 520.54 g/mol. Its IUPAC name is ethyl 6-(3,5-dimethoxybenzoyl)imino-7-(2-methoxyethyl)-11-methyl-2-oxo-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-dimethoxybenzoyl)imino-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 3379222
• Molecular Formula: C27H28N4O7
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.20
• IUPAC Name: ethyl 6-(3,5-dimethoxybenzoyl)imino-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• SMILES: CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCOC)/c1=N/C(=O)c1cc(OC)cc(OC)c1
• InChI: InChI=1S/C27H28N4O7/c1-6-38-27(34)21-15-20-23(28-22-16(2)8-7-9-31(22)26(20)33)30(10-11-35-3)24(21)29-25(32)17-12-18(36-4)14-19(13-17)37-5/h7-9,12-15H,6,10-11H2,1-5H3/b29-24+
• InChIKey: NZKNTKKYEKDMOT-RMLRFSFXSA-N
• XLogP: 2.54
• TPSA: 122.72 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-dimethoxybenzoyl)imino-7-(2-methoxyethyl)-11-methyl-2-oxo-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-dimethoxybenzoyl)imino-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 3379222) is ethyl 6-(3,5-dimethoxybenzoyl)imino-7-(2-methoxyethyl)-11-methyl-2-oxo-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-dimethoxybenzoyl)imino-7-(2-methoxyethyl)-11-methyl-2-oxo-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-dimethoxybenzoyl)imino-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCOC)/c1=N/C(=O)c1cc(OC)cc(OC)c1.

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

The InChIKey is NZKNTKKYEKDMOT-RMLRFSFXSA-N. The full InChI is InChI=1S/C27H28N4O7/c1-6-38-27(34)21-15-20-23(28-22-16(2)8-7-9-31(22)26(20)33)30(10-11-35-3)24(21)29-25(32)17-12-18(36-4)14-19(13-17)37-5/h7-9,12-15H,6,10-11H2,1-5H3/b29-24+.

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

ethyl 6-(3,5-dimethoxybenzoyl)imino-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 520.54 g/mol, XLogP of 2.54, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(3,5-dimethoxybenzoyl)imino-7-(2-methoxyethyl)-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 3379222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).