ethyl 6-(2-methylbenzoyl)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

C27H26N4O5 — CID 4050607

About ethyl 6-(2-methylbenzoyl)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-(2-methylbenzoyl)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 4050607) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is ethyl 6-(2-methylbenzoyl)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-(2-methylbenzoyl)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: 4050607
• Molecular Formula: C27H26N4O5
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.19
• IUPAC Name: ethyl 6-(2-methylbenzoyl)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)c1ccccc1C
• InChI: InChI=1S/C27H26N4O5/c1-3-35-27(34)21-15-20-23(28-22-12-6-7-13-30(22)26(20)33)31(16-18-10-8-14-36-18)24(21)29-25(32)19-11-5-4-9-17(19)2/h4-7,9,11-13,15,18H,3,8,10,14,16H2,1-2H3/b29-24+
• InChIKey: PENWKYSAXSCCOX-RMLRFSFXSA-N
• XLogP: 3.05
• TPSA: 104.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	3.05
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-(2-methylbenzoyl)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-(2-methylbenzoyl)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 4050607) is ethyl 6-(2-methylbenzoyl)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-(2-methylbenzoyl)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-(2-methylbenzoyl)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)c1ccccc1C.

What is the InChIKey of ethyl 6-(2-methylbenzoyl)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 PENWKYSAXSCCOX-RMLRFSFXSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-3-35-27(34)21-15-20-23(28-22-12-6-7-13-30(22)26(20)33)31(16-18-10-8-14-36-18)24(21)29-25(32)19-11-5-4-9-17(19)2/h4-7,9,11-13,15,18H,3,8,10,14,16H2,1-2H3/b29-24+.

What are the key properties of ethyl 6-(2-methylbenzoyl)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-(2-methylbenzoyl)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 486.53 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(2-methylbenzoyl)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 4050607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).