methyl 2-[[5-oxamoyl-1-phenyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indolizin-6-yl]oxy]acetate

C24H20F3N3O6 — CID 20632940

About methyl 2-[[5-oxamoyl-1-phenyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indolizin-6-yl]oxy]acetate

methyl 2-[[5-oxamoyl-1-phenyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indolizin-6-yl]oxy]acetate (PubChem CID 20632940) has the molecular formula C24H20F3N3O6 and a molecular weight of 503.43 g/mol. Its IUPAC name is methyl 2-[[5-oxamoyl-1-phenyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indolizin-6-yl]oxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[[5-oxamoyl-1-phenyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indolizin-6-yl]oxy]acetate
• PubChem CID: 20632940
• Molecular Formula: C24H20F3N3O6
• Molecular Weight: 503.43 g/mol
• Exact Mass: 503.13
• IUPAC Name: methyl 2-[[5-oxamoyl-1-phenyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indolizin-6-yl]oxy]acetate
• SMILES: COC(=O)COc1cccn2c3c(c(C(=O)C(N)=O)c12)CCN(C(=O)C(F)(F)F)C3c1ccccc1
• InChI: InChI=1S/C24H20F3N3O6/c1-35-16(31)12-36-15-8-5-10-29-19-14(17(20(15)29)21(32)22(28)33)9-11-30(23(34)24(25,26)27)18(19)13-6-3-2-4-7-13/h2-8,10,18H,9,11-12H2,1H3,(H2,28,33)
• InChIKey: FLJZOBJTPUQAAC-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 120.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.43
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-oxamoyl-1-phenyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indolizin-6-yl]oxy]acetate?

The IUPAC name of methyl 2-[[5-oxamoyl-1-phenyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indolizin-6-yl]oxy]acetate (CID 20632940) is methyl 2-[[5-oxamoyl-1-phenyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indolizin-6-yl]oxy]acetate.

What is the SMILES notation for methyl 2-[[5-oxamoyl-1-phenyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indolizin-6-yl]oxy]acetate?

The canonical SMILES for methyl 2-[[5-oxamoyl-1-phenyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indolizin-6-yl]oxy]acetate is COC(=O)COc1cccn2c3c(c(C(=O)C(N)=O)c12)CCN(C(=O)C(F)(F)F)C3c1ccccc1.

What is the InChIKey of methyl 2-[[5-oxamoyl-1-phenyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indolizin-6-yl]oxy]acetate?

The InChIKey is FLJZOBJTPUQAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O6/c1-35-16(31)12-36-15-8-5-10-29-19-14(17(20(15)29)21(32)22(28)33)9-11-30(23(34)24(25,26)27)18(19)13-6-3-2-4-7-13/h2-8,10,18H,9,11-12H2,1H3,(H2,28,33).

What are the key properties of methyl 2-[[5-oxamoyl-1-phenyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indolizin-6-yl]oxy]acetate?

methyl 2-[[5-oxamoyl-1-phenyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indolizin-6-yl]oxy]acetate has a molecular weight of 503.43 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-oxamoyl-1-phenyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indolizin-6-yl]oxy]acetate is sourced from PubChem (CID 20632940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).