ethyl 6-(4-chlorobenzoyl)imino-11-methyl-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

C27H25ClN4O5 — CID 2024882

About ethyl 6-(4-chlorobenzoyl)imino-11-methyl-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-(4-chlorobenzoyl)imino-11-methyl-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 2024882) has the molecular formula C27H25ClN4O5 and a molecular weight of 520.97 g/mol. Its IUPAC name is ethyl 6-(4-chlorobenzoyl)imino-11-methyl-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-(4-chlorobenzoyl)imino-11-methyl-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: 2024882
• Molecular Formula: C27H25ClN4O5
• Molecular Weight: 520.97 g/mol
• Exact Mass: 520.15
• IUPAC Name: ethyl 6-(4-chlorobenzoyl)imino-11-methyl-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)n3cccc(C)c3nc2n(C[C@H]2CCCO2)/c1=N/C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H25ClN4O5/c1-3-36-27(35)21-14-20-23(29-22-16(2)6-4-12-31(22)26(20)34)32(15-19-7-5-13-37-19)24(21)30-25(33)17-8-10-18(28)11-9-17/h4,6,8-12,14,19H,3,5,7,13,15H2,1-2H3/b30-24+/t19-/m1/s1
• InChIKey: RSBRTRFHHOCHJV-NHKAQBEXSA-N
• XLogP: 3.71
• TPSA: 104.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.97
LogP ≤ 5	3.71
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-(4-chlorobenzoyl)imino-11-methyl-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-(4-chlorobenzoyl)imino-11-methyl-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 2024882) is ethyl 6-(4-chlorobenzoyl)imino-11-methyl-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-(4-chlorobenzoyl)imino-11-methyl-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-(4-chlorobenzoyl)imino-11-methyl-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)n3cccc(C)c3nc2n(C[C@H]2CCCO2)/c1=N/C(=O)c1ccc(Cl)cc1.

What is the InChIKey of ethyl 6-(4-chlorobenzoyl)imino-11-methyl-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 RSBRTRFHHOCHJV-NHKAQBEXSA-N. The full InChI is InChI=1S/C27H25ClN4O5/c1-3-36-27(35)21-14-20-23(29-22-16(2)6-4-12-31(22)26(20)34)32(15-19-7-5-13-37-19)24(21)30-25(33)17-8-10-18(28)11-9-17/h4,6,8-12,14,19H,3,5,7,13,15H2,1-2H3/b30-24+/t19-/m1/s1.

What are the key properties of ethyl 6-(4-chlorobenzoyl)imino-11-methyl-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-(4-chlorobenzoyl)imino-11-methyl-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 520.97 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(4-chlorobenzoyl)imino-11-methyl-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 2024882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).