methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-quinoxalin-6-ylpropanoate

C19H18N2O6 — CID 71709132

IUPACmethyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-quinoxalin-6-ylpropanoate
SMILESCOCc1cc(=O)c(O)c(C(CC(=O)OC)c2ccc3nccnc3c2)o1
InChIInChI=1S/C19H18N2O6/c1-25-10-12-8-16(22)18(24)19(27-12)13(9-17(23)26-2)11-3-4-14-15(7-11)21-6-5-20-14/h3-8,13,24H,9-10H2,1-2H3
InChIKeyHPLAFBANRPJIFC-UHFFFAOYSA-N
MW370.36 g/mol
LogP2.13
Rot. Bonds6

About methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-quinoxalin-6-ylpropanoate

methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-quinoxalin-6-ylpropanoate (PubChem CID 71709132) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-quinoxalin-6-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-quinoxalin-6-ylpropanoate
PubChem CID71709132
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Namemethyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-quinoxalin-6-ylpropanoate
SMILESCOCc1cc(=O)c(O)c(C(CC(=O)OC)c2ccc3nccnc3c2)o1
InChIInChI=1S/C19H18N2O6/c1-25-10-12-8-16(22)18(24)19(27-12)13(9-17(23)26-2)11-3-4-14-15(7-11)21-6-5-20-14/h3-8,13,24H,9-10H2,1-2H3
InChIKeyHPLAFBANRPJIFC-UHFFFAOYSA-N
XLogP2.13
TPSA111.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-quinoxalin-6-ylpropanoate?
The IUPAC name of methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-quinoxalin-6-ylpropanoate (CID 71709132) is methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-quinoxalin-6-ylpropanoate.
What is the SMILES notation for methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-quinoxalin-6-ylpropanoate?
The canonical SMILES for methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-quinoxalin-6-ylpropanoate is COCc1cc(=O)c(O)c(C(CC(=O)OC)c2ccc3nccnc3c2)o1.
What is the InChIKey of methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-quinoxalin-6-ylpropanoate?
The InChIKey is HPLAFBANRPJIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-25-10-12-8-16(22)18(24)19(27-12)13(9-17(23)26-2)11-3-4-14-15(7-11)21-6-5-20-14/h3-8,13,24H,9-10H2,1-2H3.
What are the key properties of methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-quinoxalin-6-ylpropanoate?
methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-quinoxalin-6-ylpropanoate has a molecular weight of 370.36 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-quinoxalin-6-ylpropanoate is sourced from PubChem (CID 71709132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).