ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate

C20H19NO6 — CID 71753365

IUPACethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate
SMILESCCOC(=O)CC(c1ccc2ncccc2c1)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C20H19NO6/c1-2-26-18(24)10-15(20-19(25)17(23)9-14(11-22)27-20)12-5-6-16-13(8-12)4-3-7-21-16/h3-9,15,22,25H,2,10-11H2,1H3
InChIKeyHZSHHQBSBIYTNK-UHFFFAOYSA-N
MW369.37 g/mol
LogP2.47
Rot. Bonds6

About ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate

ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate (PubChem CID 71753365) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate
PubChem CID71753365
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Nameethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate
SMILESCCOC(=O)CC(c1ccc2ncccc2c1)c1oc(CO)cc(=O)c1O
InChIInChI=1S/C20H19NO6/c1-2-26-18(24)10-15(20-19(25)17(23)9-14(11-22)27-20)12-5-6-16-13(8-12)4-3-7-21-16/h3-9,15,22,25H,2,10-11H2,1H3
InChIKeyHZSHHQBSBIYTNK-UHFFFAOYSA-N
XLogP2.47
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate?
The IUPAC name of ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate (CID 71753365) is ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate.
What is the SMILES notation for ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate?
The canonical SMILES for ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate is CCOC(=O)CC(c1ccc2ncccc2c1)c1oc(CO)cc(=O)c1O.
What is the InChIKey of ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate?
The InChIKey is HZSHHQBSBIYTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6/c1-2-26-18(24)10-15(20-19(25)17(23)9-14(11-22)27-20)12-5-6-16-13(8-12)4-3-7-21-16/h3-9,15,22,25H,2,10-11H2,1H3.
What are the key properties of ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate?
ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate has a molecular weight of 369.37 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate is sourced from PubChem (CID 71753365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).