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

C28H30N4O4 — CID 2152361

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

ethyl 7-(2-methylpropyl)-2-oxo-6-[(2S)-2-phenylbutanoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2152361) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is ethyl 7-(2-methylpropyl)-2-oxo-6-[(2S)-2-phenylbutanoyl]imino-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)-2-oxo-6-[(2S)-2-phenylbutanoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 2152361
• Molecular Formula: C28H30N4O4
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.23
• IUPAC Name: ethyl 7-(2-methylpropyl)-2-oxo-6-[(2S)-2-phenylbutanoyl]imino-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)[C@@H](CC)c1ccccc1
• InChI: InChI=1S/C28H30N4O4/c1-5-20(19-12-8-7-9-13-19)26(33)30-25-22(28(35)36-6-2)16-21-24(32(25)17-18(3)4)29-23-14-10-11-15-31(23)27(21)34/h7-16,18,20H,5-6,17H2,1-4H3/b30-25+/t20-/m0/s1
• InChIKey: ITSLDBAKRGZWAU-FHRUIIQFSA-N
• XLogP: 4.10
• TPSA: 95.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2-methylpropyl)-2-oxo-6-[(2S)-2-phenylbutanoyl]imino-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)-2-oxo-6-[(2S)-2-phenylbutanoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2152361) is ethyl 7-(2-methylpropyl)-2-oxo-6-[(2S)-2-phenylbutanoyl]imino-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)-2-oxo-6-[(2S)-2-phenylbutanoyl]imino-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)-2-oxo-6-[(2S)-2-phenylbutanoyl]imino-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)[C@@H](CC)c1ccccc1.

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

The InChIKey is ITSLDBAKRGZWAU-FHRUIIQFSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-5-20(19-12-8-7-9-13-19)26(33)30-25-22(28(35)36-6-2)16-21-24(32(25)17-18(3)4)29-23-14-10-11-15-31(23)27(21)34/h7-16,18,20H,5-6,17H2,1-4H3/b30-25+/t20-/m0/s1.

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

ethyl 7-(2-methylpropyl)-2-oxo-6-[(2S)-2-phenylbutanoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 486.57 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-(2-methylpropyl)-2-oxo-6-[(2S)-2-phenylbutanoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 2152361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).