ethyl 4-(2-methoxyethoxymethoxy)-5-nitro-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate

C24H27N3O9 — CID 69346418

About ethyl 4-(2-methoxyethoxymethoxy)-5-nitro-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate

ethyl 4-(2-methoxyethoxymethoxy)-5-nitro-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate (PubChem CID 69346418) has the molecular formula C24H27N3O9 and a molecular weight of 501.49 g/mol. Its IUPAC name is ethyl 4-(2-methoxyethoxymethoxy)-5-nitro-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(2-methoxyethoxymethoxy)-5-nitro-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate
• PubChem CID: 69346418
• Molecular Formula: C24H27N3O9
• Molecular Weight: 501.49 g/mol
• Exact Mass: 501.17
• IUPAC Name: ethyl 4-(2-methoxyethoxymethoxy)-5-nitro-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate
• SMILES: CCOC(=O)C1c2cc([N+](=O)[O-])c(OCOCCOC)cc2C2CN1C(=O)N2OCc1ccccc1
• InChI: InChI=1S/C24H27N3O9/c1-3-34-23(28)22-18-11-19(27(30)31)21(35-15-33-10-9-32-2)12-17(18)20-13-25(22)24(29)26(20)36-14-16-7-5-4-6-8-16/h4-8,11-12,20,22H,3,9-10,13-15H2,1-2H3
• InChIKey: VUNHDDJEDLYDJQ-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 129.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.49
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methoxyethoxymethoxy)-5-nitro-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate?

The IUPAC name of ethyl 4-(2-methoxyethoxymethoxy)-5-nitro-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate (CID 69346418) is ethyl 4-(2-methoxyethoxymethoxy)-5-nitro-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate.

What is the SMILES notation for ethyl 4-(2-methoxyethoxymethoxy)-5-nitro-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate?

The canonical SMILES for ethyl 4-(2-methoxyethoxymethoxy)-5-nitro-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate is CCOC(=O)C1c2cc([N+](=O)[O-])c(OCOCCOC)cc2C2CN1C(=O)N2OCc1ccccc1.

What is the InChIKey of ethyl 4-(2-methoxyethoxymethoxy)-5-nitro-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate?

The InChIKey is VUNHDDJEDLYDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O9/c1-3-34-23(28)22-18-11-19(27(30)31)21(35-15-33-10-9-32-2)12-17(18)20-13-25(22)24(29)26(20)36-14-16-7-5-4-6-8-16/h4-8,11-12,20,22H,3,9-10,13-15H2,1-2H3.

What are the key properties of ethyl 4-(2-methoxyethoxymethoxy)-5-nitro-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate?

ethyl 4-(2-methoxyethoxymethoxy)-5-nitro-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate has a molecular weight of 501.49 g/mol, XLogP of 3.12, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(2-methoxyethoxymethoxy)-5-nitro-10-oxo-11-phenylmethoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylate is sourced from PubChem (CID 69346418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).