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

C27H28N4O7 — CID 2160942

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

ethyl 2-oxo-7-propan-2-yl-6-(3,4,5-trimethoxybenzoyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2160942) has the molecular formula C27H28N4O7 and a molecular weight of 520.54 g/mol. Its IUPAC name is ethyl 2-oxo-7-propan-2-yl-6-(3,4,5-trimethoxybenzoyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-oxo-7-propan-2-yl-6-(3,4,5-trimethoxybenzoyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 2160942
• Molecular Formula: C27H28N4O7
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.20
• IUPAC Name: ethyl 2-oxo-7-propan-2-yl-6-(3,4,5-trimethoxybenzoyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• SMILES: CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C27H28N4O7/c1-7-38-27(34)18-14-17-23(28-21-10-8-9-11-30(21)26(17)33)31(15(2)3)24(18)29-25(32)16-12-19(35-4)22(37-6)20(13-16)36-5/h8-15H,7H2,1-6H3/b29-24-
• InChIKey: LINCGBZWUOXZRC-OLFWJLLRSA-N
• XLogP: 3.17
• TPSA: 122.72 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	3.17
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 2-oxo-7-propan-2-yl-6-(3,4,5-trimethoxybenzoyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The IUPAC name of ethyl 2-oxo-7-propan-2-yl-6-(3,4,5-trimethoxybenzoyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2160942) is ethyl 2-oxo-7-propan-2-yl-6-(3,4,5-trimethoxybenzoyl)imino-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 2-oxo-7-propan-2-yl-6-(3,4,5-trimethoxybenzoyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The canonical SMILES for ethyl 2-oxo-7-propan-2-yl-6-(3,4,5-trimethoxybenzoyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1.

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

The InChIKey is LINCGBZWUOXZRC-OLFWJLLRSA-N. The full InChI is InChI=1S/C27H28N4O7/c1-7-38-27(34)18-14-17-23(28-21-10-8-9-11-30(21)26(17)33)31(15(2)3)24(18)29-25(32)16-12-19(35-4)22(37-6)20(13-16)36-5/h8-15H,7H2,1-6H3/b29-24-.

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

ethyl 2-oxo-7-propan-2-yl-6-(3,4,5-trimethoxybenzoyl)imino-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 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-oxo-7-propan-2-yl-6-(3,4,5-trimethoxybenzoyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 2160942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).