methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-quinolin-6-ylpropanoate

C19H17NO5 — CID 71826541

IUPACmethyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-quinolin-6-ylpropanoate
SMILESCOC(=O)CC(c1ccc2ncccc2c1)c1oc(C)cc(=O)c1O
InChIInChI=1S/C19H17NO5/c1-11-8-16(21)18(23)19(25-11)14(10-17(22)24-2)12-5-6-15-13(9-12)4-3-7-20-15/h3-9,14,23H,10H2,1-2H3
InChIKeyLTZAQAGVZPPDOO-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.90
Rot. Bonds4

About methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-quinolin-6-ylpropanoate

methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-quinolin-6-ylpropanoate (PubChem CID 71826541) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-quinolin-6-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-quinolin-6-ylpropanoate
PubChem CID71826541
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Namemethyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-quinolin-6-ylpropanoate
SMILESCOC(=O)CC(c1ccc2ncccc2c1)c1oc(C)cc(=O)c1O
InChIInChI=1S/C19H17NO5/c1-11-8-16(21)18(23)19(25-11)14(10-17(22)24-2)12-5-6-15-13(9-12)4-3-7-20-15/h3-9,14,23H,10H2,1-2H3
InChIKeyLTZAQAGVZPPDOO-UHFFFAOYSA-N
XLogP2.90
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-quinolin-6-ylpropanoate?
The IUPAC name of methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-quinolin-6-ylpropanoate (CID 71826541) is methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-quinolin-6-ylpropanoate.
What is the SMILES notation for methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-quinolin-6-ylpropanoate?
The canonical SMILES for methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-quinolin-6-ylpropanoate is COC(=O)CC(c1ccc2ncccc2c1)c1oc(C)cc(=O)c1O.
What is the InChIKey of methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-quinolin-6-ylpropanoate?
The InChIKey is LTZAQAGVZPPDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-11-8-16(21)18(23)19(25-11)14(10-17(22)24-2)12-5-6-15-13(9-12)4-3-7-20-15/h3-9,14,23H,10H2,1-2H3.
What are the key properties of methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-quinolin-6-ylpropanoate?
methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-quinolin-6-ylpropanoate has a molecular weight of 339.35 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-quinolin-6-ylpropanoate is sourced from PubChem (CID 71826541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).