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

C28H28N4O7 — CID 93472624

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

ethyl 6-(2,4-dimethoxybenzoyl)imino-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 93472624) has the molecular formula C28H28N4O7 and a molecular weight of 532.55 g/mol. Its IUPAC name is ethyl 6-(2,4-dimethoxybenzoyl)imino-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-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-(2,4-dimethoxybenzoyl)imino-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 93472624
• Molecular Formula: C28H28N4O7
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.20
• IUPAC Name: ethyl 6-(2,4-dimethoxybenzoyl)imino-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-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@H]2CCCO2)/c1=N/C(=O)c1ccc(OC)cc1OC
• InChI: InChI=1S/C28H28N4O7/c1-4-38-28(35)21-15-20-24(29-23-9-5-6-12-31(23)27(20)34)32(16-18-8-7-13-39-18)25(21)30-26(33)19-11-10-17(36-2)14-22(19)37-3/h5-6,9-12,14-15,18H,4,7-8,13,16H2,1-3H3/b30-25+/t18-/m1/s1
• InChIKey: POUCTFMCIYADGA-XZIFACHUSA-N
• XLogP: 2.76
• TPSA: 122.72 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	2.76
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-(2,4-dimethoxybenzoyl)imino-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-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-(2,4-dimethoxybenzoyl)imino-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 93472624) is ethyl 6-(2,4-dimethoxybenzoyl)imino-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-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-(2,4-dimethoxybenzoyl)imino-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-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-(2,4-dimethoxybenzoyl)imino-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-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@H]2CCCO2)/c1=N/C(=O)c1ccc(OC)cc1OC.

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

The InChIKey is POUCTFMCIYADGA-XZIFACHUSA-N. The full InChI is InChI=1S/C28H28N4O7/c1-4-38-28(35)21-15-20-24(29-23-9-5-6-12-31(23)27(20)34)32(16-18-8-7-13-39-18)25(21)30-26(33)19-11-10-17(36-2)14-22(19)37-3/h5-6,9-12,14-15,18H,4,7-8,13,16H2,1-3H3/b30-25+/t18-/m1/s1.

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

ethyl 6-(2,4-dimethoxybenzoyl)imino-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 532.55 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(2,4-dimethoxybenzoyl)imino-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 93472624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).