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 |
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| PubChem CID | 18771217 |
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| Molecular Formula | C36H38N2O7 |
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| Molecular Weight | 610.71 g/mol |
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| Exact Mass | 610.27 |
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| IUPAC Name | (1-methylcyclopentyl) 2-[2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetyl]oxypropanoate |
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| SMILES | CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC(C)C(=O)OC3(C)CCCC3)cccn2c1Cc1ccccc1-c1ccccc1 |
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| 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) |
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| InChIKey | MRRHEOGBNQINCD-UHFFFAOYSA-N |
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| XLogP | 5.61 |
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| TPSA | 126.40 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| 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'} |
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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).