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

C25H23N5O6 — CID 2152349

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

ethyl 7-(2-methylpropyl)-6-(4-nitrobenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2152349) has the molecular formula C25H23N5O6 and a molecular weight of 489.49 g/mol. Its IUPAC name is ethyl 7-(2-methylpropyl)-6-(4-nitrobenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-(2-methylpropyl)-6-(4-nitrobenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 2152349
• Molecular Formula: C25H23N5O6
• Molecular Weight: 489.49 g/mol
• Exact Mass: 489.16
• IUPAC Name: ethyl 7-(2-methylpropyl)-6-(4-nitrobenzoyl)imino-2-oxo-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(CC(C)C)/c1=N/C(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H23N5O6/c1-4-36-25(33)19-13-18-21(26-20-7-5-6-12-28(20)24(18)32)29(14-15(2)3)22(19)27-23(31)16-8-10-17(11-9-16)30(34)35/h5-13,15H,4,14H2,1-3H3/b27-22+
• InChIKey: KGMHSTWWOMKEPU-HPNDGRJYSA-N
• XLogP: 3.13
• TPSA: 138.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.49
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 7-(2-methylpropyl)-6-(4-nitrobenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The IUPAC name of ethyl 7-(2-methylpropyl)-6-(4-nitrobenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2152349) is ethyl 7-(2-methylpropyl)-6-(4-nitrobenzoyl)imino-2-oxo-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 7-(2-methylpropyl)-6-(4-nitrobenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The canonical SMILES for ethyl 7-(2-methylpropyl)-6-(4-nitrobenzoyl)imino-2-oxo-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(CC(C)C)/c1=N/C(=O)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is KGMHSTWWOMKEPU-HPNDGRJYSA-N. The full InChI is InChI=1S/C25H23N5O6/c1-4-36-25(33)19-13-18-21(26-20-7-5-6-12-28(20)24(18)32)29(14-15(2)3)22(19)27-23(31)16-8-10-17(11-9-16)30(34)35/h5-13,15H,4,14H2,1-3H3/b27-22+.

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

ethyl 7-(2-methylpropyl)-6-(4-nitrobenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 489.49 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-(2-methylpropyl)-6-(4-nitrobenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 2152349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).