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

C28H28N4O5 — CID 4251602

About ethyl 6-(3,5-dimethylbenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 4251602) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is ethyl 6-(3,5-dimethylbenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 4251602
• Molecular Formula: C28H28N4O5
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.21
• IUPAC Name: ethyl 6-(3,5-dimethylbenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-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(CC2CCCO2)/c1=N/C(=O)c1cc(C)cc(C)c1
• InChI: InChI=1S/C28H28N4O5/c1-4-36-28(35)22-15-21-24(29-23-9-5-6-10-31(23)27(21)34)32(16-20-8-7-11-37-20)25(22)30-26(33)19-13-17(2)12-18(3)14-19/h5-6,9-10,12-15,20H,4,7-8,11,16H2,1-3H3/b30-25+
• InChIKey: QGHUYHGOZVVEIF-QCWLDUFUSA-N
• XLogP: 3.36
• TPSA: 104.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	3.36
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 ethyl 6-(3,5-dimethylbenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 4251602) is ethyl 6-(3,5-dimethylbenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-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(CC2CCCO2)/c1=N/C(=O)c1cc(C)cc(C)c1.

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

The InChIKey is QGHUYHGOZVVEIF-QCWLDUFUSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-4-36-28(35)22-15-21-24(29-23-9-5-6-10-31(23)27(21)34)32(16-20-8-7-11-37-20)25(22)30-26(33)19-13-17(2)12-18(3)14-19/h5-6,9-10,12-15,20H,4,7-8,11,16H2,1-3H3/b30-25+.

What are the key properties of ethyl 6-(3,5-dimethylbenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 500.56 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(3,5-dimethylbenzoyl)imino-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 4251602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).