methyl 2-[3-(1-adamantylmethyl)-2-methyl-1-oxamoylindolizin-8-yl]oxyacetate

C25H30N2O5 — CID 10550987

IUPACmethyl 2-[3-(1-adamantylmethyl)-2-methyl-1-oxamoylindolizin-8-yl]oxyacetate
SMILESCOC(=O)COc1cccn2c(CC34CC5CC(CC(C5)C3)C4)c(C)c(C(=O)C(N)=O)c12
InChIInChI=1S/C25H30N2O5/c1-14-18(12-25-9-15-6-16(10-25)8-17(7-15)11-25)27-5-3-4-19(32-13-20(28)31-2)22(27)21(14)23(29)24(26)30/h3-5,15-17H,6-13H2,1-2H3,(H2,26,30)
InChIKeyGDEUTWJIPUGHJF-UHFFFAOYSA-N
MW438.52 g/mol
LogP3.23
Rot. Bonds7

About methyl 2-[3-(1-adamantylmethyl)-2-methyl-1-oxamoylindolizin-8-yl]oxyacetate

methyl 2-[3-(1-adamantylmethyl)-2-methyl-1-oxamoylindolizin-8-yl]oxyacetate (PubChem CID 10550987) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is methyl 2-[3-(1-adamantylmethyl)-2-methyl-1-oxamoylindolizin-8-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[3-(1-adamantylmethyl)-2-methyl-1-oxamoylindolizin-8-yl]oxyacetate
PubChem CID10550987
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Namemethyl 2-[3-(1-adamantylmethyl)-2-methyl-1-oxamoylindolizin-8-yl]oxyacetate
SMILESCOC(=O)COc1cccn2c(CC34CC5CC(CC(C5)C3)C4)c(C)c(C(=O)C(N)=O)c12
InChIInChI=1S/C25H30N2O5/c1-14-18(12-25-9-15-6-16(10-25)8-17(7-15)11-25)27-5-3-4-19(32-13-20(28)31-2)22(27)21(14)23(29)24(26)30/h3-5,15-17H,6-13H2,1-2H3,(H2,26,30)
InChIKeyGDEUTWJIPUGHJF-UHFFFAOYSA-N
XLogP3.23
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 2-[3-(1-adamantylmethyl)-2-methyl-1-oxamoylindolizin-8-yl]oxyacetate?
The IUPAC name of methyl 2-[3-(1-adamantylmethyl)-2-methyl-1-oxamoylindolizin-8-yl]oxyacetate (CID 10550987) is methyl 2-[3-(1-adamantylmethyl)-2-methyl-1-oxamoylindolizin-8-yl]oxyacetate.
What is the SMILES notation for methyl 2-[3-(1-adamantylmethyl)-2-methyl-1-oxamoylindolizin-8-yl]oxyacetate?
The canonical SMILES for methyl 2-[3-(1-adamantylmethyl)-2-methyl-1-oxamoylindolizin-8-yl]oxyacetate is COC(=O)COc1cccn2c(CC34CC5CC(CC(C5)C3)C4)c(C)c(C(=O)C(N)=O)c12.
What is the InChIKey of methyl 2-[3-(1-adamantylmethyl)-2-methyl-1-oxamoylindolizin-8-yl]oxyacetate?
The InChIKey is GDEUTWJIPUGHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-14-18(12-25-9-15-6-16(10-25)8-17(7-15)11-25)27-5-3-4-19(32-13-20(28)31-2)22(27)21(14)23(29)24(26)30/h3-5,15-17H,6-13H2,1-2H3,(H2,26,30).
What are the key properties of methyl 2-[3-(1-adamantylmethyl)-2-methyl-1-oxamoylindolizin-8-yl]oxyacetate?
methyl 2-[3-(1-adamantylmethyl)-2-methyl-1-oxamoylindolizin-8-yl]oxyacetate has a molecular weight of 438.52 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(1-adamantylmethyl)-2-methyl-1-oxamoylindolizin-8-yl]oxyacetate is sourced from PubChem (CID 10550987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).