ethyl 11-methyl-6-(2-methyl-3-nitrobenzoyl)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

C28H27N5O7 — CID 4977370

About ethyl 11-methyl-6-(2-methyl-3-nitrobenzoyl)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 11-methyl-6-(2-methyl-3-nitrobenzoyl)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 4977370) has the molecular formula C28H27N5O7 and a molecular weight of 545.55 g/mol. Its IUPAC name is ethyl 11-methyl-6-(2-methyl-3-nitrobenzoyl)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 11-methyl-6-(2-methyl-3-nitrobenzoyl)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: 4977370
• Molecular Formula: C28H27N5O7
• Molecular Weight: 545.55 g/mol
• Exact Mass: 545.19
• IUPAC Name: ethyl 11-methyl-6-(2-methyl-3-nitrobenzoyl)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)n3cccc(C)c3nc2n(CC2CCCO2)/c1=N/C(=O)c1cccc([N+](=O)[O-])c1C
• InChI: InChI=1S/C28H27N5O7/c1-4-39-28(36)21-14-20-24(29-23-16(2)8-6-12-31(23)27(20)35)32(15-18-9-7-13-40-18)25(21)30-26(34)19-10-5-11-22(17(19)3)33(37)38/h5-6,8,10-12,14,18H,4,7,9,13,15H2,1-3H3/b30-25+
• InChIKey: ZSMRJUTZTSDWRE-QCWLDUFUSA-N
• XLogP: 3.27
• TPSA: 147.40 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.55
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 11-methyl-6-(2-methyl-3-nitrobenzoyl)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 11-methyl-6-(2-methyl-3-nitrobenzoyl)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 4977370) is ethyl 11-methyl-6-(2-methyl-3-nitrobenzoyl)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 11-methyl-6-(2-methyl-3-nitrobenzoyl)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 11-methyl-6-(2-methyl-3-nitrobenzoyl)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)n3cccc(C)c3nc2n(CC2CCCO2)/c1=N/C(=O)c1cccc([N+](=O)[O-])c1C.

What is the InChIKey of ethyl 11-methyl-6-(2-methyl-3-nitrobenzoyl)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 ZSMRJUTZTSDWRE-QCWLDUFUSA-N. The full InChI is InChI=1S/C28H27N5O7/c1-4-39-28(36)21-14-20-24(29-23-16(2)8-6-12-31(23)27(20)35)32(15-18-9-7-13-40-18)25(21)30-26(34)19-10-5-11-22(17(19)3)33(37)38/h5-6,8,10-12,14,18H,4,7,9,13,15H2,1-3H3/b30-25+.

What are the key properties of ethyl 11-methyl-6-(2-methyl-3-nitrobenzoyl)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 11-methyl-6-(2-methyl-3-nitrobenzoyl)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 545.55 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 11-methyl-6-(2-methyl-3-nitrobenzoyl)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 4977370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).