(1-methylcyclopentyl) 2-[2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetyl]oxypropanoate

C36H38N2O7 — CID 18771217

About (1-methylcyclopentyl) 2-[2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetyl]oxypropanoate

(1-methylcyclopentyl) 2-[2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetyl]oxypropanoate (PubChem CID 18771217) has the molecular formula C36H38N2O7 and a molecular weight of 610.71 g/mol. Its IUPAC name is (1-methylcyclopentyl) 2-[2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetyl]oxypropanoate.

Molecular Properties

• Compound Name: (1-methylcyclopentyl) 2-[2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetyl]oxypropanoate
• PubChem CID: 18771217
• Molecular Formula: C36H38N2O7
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.27
• IUPAC Name: (1-methylcyclopentyl) 2-[2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetyl]oxypropanoate
• SMILES: CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC(C)C(=O)OC3(C)CCCC3)cccn2c1Cc1ccccc1-c1ccccc1
• InChI: InChI=1S/C36H38N2O7/c1-4-26-28(21-25-15-8-9-16-27(25)24-13-6-5-7-14-24)38-20-12-17-29(32(38)31(26)33(40)34(37)41)43-22-30(39)44-23(2)35(42)45-36(3)18-10-11-19-36/h5-9,12-17,20,23H,4,10-11,18-19,21-22H2,1-3H3,(H2,37,41)
• InChIKey: MRRHEOGBNQINCD-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 126.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopentyl) 2-[2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetyl]oxypropanoate?

The IUPAC name of (1-methylcyclopentyl) 2-[2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetyl]oxypropanoate (CID 18771217) is (1-methylcyclopentyl) 2-[2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetyl]oxypropanoate.

What is the SMILES notation for (1-methylcyclopentyl) 2-[2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetyl]oxypropanoate?

The canonical SMILES for (1-methylcyclopentyl) 2-[2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetyl]oxypropanoate is CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC(C)C(=O)OC3(C)CCCC3)cccn2c1Cc1ccccc1-c1ccccc1.

What is the InChIKey of (1-methylcyclopentyl) 2-[2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetyl]oxypropanoate?

The InChIKey is MRRHEOGBNQINCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O7/c1-4-26-28(21-25-15-8-9-16-27(25)24-13-6-5-7-14-24)38-20-12-17-29(32(38)31(26)33(40)34(37)41)43-22-30(39)44-23(2)35(42)45-36(3)18-10-11-19-36/h5-9,12-17,20,23H,4,10-11,18-19,21-22H2,1-3H3,(H2,37,41).

What are the key properties of (1-methylcyclopentyl) 2-[2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetyl]oxypropanoate?

(1-methylcyclopentyl) 2-[2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetyl]oxypropanoate has a molecular weight of 610.71 g/mol, XLogP of 5.61, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclopentyl) 2-[2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetyl]oxypropanoate is sourced from PubChem (CID 18771217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).