[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate

C26H28N4O4 — CID 55540214

IUPAC[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate
SMILESCC(C)Cc1noc(COC(=O)CCc2nc3ccccc3n(CCc3ccccc3)c2=O)n1
InChIInChI=1S/C26H28N4O4/c1-18(2)16-23-28-24(34-29-23)17-33-25(31)13-12-21-26(32)30(15-14-19-8-4-3-5-9-19)22-11-7-6-10-20(22)27-21/h3-11,18H,12-17H2,1-2H3
InChIKeyDMMGPKOJZBFDAG-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.90
Rot. Bonds10

About [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate

[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate (PubChem CID 55540214) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate.

Molecular Properties

Compound Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate
PubChem CID55540214
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate
SMILESCC(C)Cc1noc(COC(=O)CCc2nc3ccccc3n(CCc3ccccc3)c2=O)n1
InChIInChI=1S/C26H28N4O4/c1-18(2)16-23-28-24(34-29-23)17-33-25(31)13-12-21-26(32)30(15-14-19-8-4-3-5-9-19)22-11-7-6-10-20(22)27-21/h3-11,18H,12-17H2,1-2H3
InChIKeyDMMGPKOJZBFDAG-UHFFFAOYSA-N
XLogP3.90
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate?
The IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate (CID 55540214) is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate.
What is the SMILES notation for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate?
The canonical SMILES for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate is CC(C)Cc1noc(COC(=O)CCc2nc3ccccc3n(CCc3ccccc3)c2=O)n1.
What is the InChIKey of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate?
The InChIKey is DMMGPKOJZBFDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-18(2)16-23-28-24(34-29-23)17-33-25(31)13-12-21-26(32)30(15-14-19-8-4-3-5-9-19)22-11-7-6-10-20(22)27-21/h3-11,18H,12-17H2,1-2H3.
What are the key properties of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate?
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate has a molecular weight of 460.53 g/mol, XLogP of 3.90, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate is sourced from PubChem (CID 55540214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).