ethyl 6-[2-(4-chlorophenoxy)acetyl]imino-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

C27H25ClN4O6 — CID 98377322

About ethyl 6-[2-(4-chlorophenoxy)acetyl]imino-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

ethyl 6-[2-(4-chlorophenoxy)acetyl]imino-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 98377322) has the molecular formula C27H25ClN4O6 and a molecular weight of 536.97 g/mol. Its IUPAC name is ethyl 6-[2-(4-chlorophenoxy)acetyl]imino-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-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-(4-chlorophenoxy)acetyl]imino-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• PubChem CID: 98377322
• Molecular Formula: C27H25ClN4O6
• Molecular Weight: 536.97 g/mol
• Exact Mass: 536.15
• IUPAC Name: ethyl 6-[2-(4-chlorophenoxy)acetyl]imino-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-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(C[C@H]2CCCO2)/c1=N/C(=O)COc1ccc(Cl)cc1
• InChI: InChI=1S/C27H25ClN4O6/c1-2-36-27(35)21-14-20-24(29-22-7-3-4-12-31(22)26(20)34)32(15-19-6-5-13-37-19)25(21)30-23(33)16-38-18-10-8-17(28)9-11-18/h3-4,7-12,14,19H,2,5-6,13,15-16H2,1H3/b30-25+/t19-/m1/s1
• InChIKey: GAYHLPXBMXOIPP-XXBFNOQOSA-N
• XLogP: 3.16
• TPSA: 113.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.97
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(4-chlorophenoxy)acetyl]imino-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-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-(4-chlorophenoxy)acetyl]imino-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 98377322) is ethyl 6-[2-(4-chlorophenoxy)acetyl]imino-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-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-(4-chlorophenoxy)acetyl]imino-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-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-(4-chlorophenoxy)acetyl]imino-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-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(C[C@H]2CCCO2)/c1=N/C(=O)COc1ccc(Cl)cc1.

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

The InChIKey is GAYHLPXBMXOIPP-XXBFNOQOSA-N. The full InChI is InChI=1S/C27H25ClN4O6/c1-2-36-27(35)21-14-20-24(29-22-7-3-4-12-31(22)26(20)34)32(15-19-6-5-13-37-19)25(21)30-23(33)16-38-18-10-8-17(28)9-11-18/h3-4,7-12,14,19H,2,5-6,13,15-16H2,1H3/b30-25+/t19-/m1/s1.

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

ethyl 6-[2-(4-chlorophenoxy)acetyl]imino-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 536.97 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[2-(4-chlorophenoxy)acetyl]imino-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 98377322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).