methyl 2,5-dioxo-7-(2,3,4-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate

C20H21NO7 — CID 71668708

IUPACmethyl 2,5-dioxo-7-(2,3,4-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c1=O)CC(c1ccc(OC)c(OC)c1OC)CC2=O
InChIInChI=1S/C20H21NO7/c1-25-16-6-5-11(17(26-2)18(16)27-3)10-7-14-12(15(22)8-10)9-13(19(23)21-14)20(24)28-4/h5-6,9-10H,7-8H2,1-4H3,(H,21,23)
InChIKeyZKZMBYIYMYCXJH-UHFFFAOYSA-N
MW387.39 g/mol
LogP2.10
Rot. Bonds5

About methyl 2,5-dioxo-7-(2,3,4-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate

methyl 2,5-dioxo-7-(2,3,4-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate (PubChem CID 71668708) has the molecular formula C20H21NO7 and a molecular weight of 387.39 g/mol. Its IUPAC name is methyl 2,5-dioxo-7-(2,3,4-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dioxo-7-(2,3,4-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate
PubChem CID71668708
Molecular FormulaC20H21NO7
Molecular Weight387.39 g/mol
Exact Mass387.13
IUPAC Namemethyl 2,5-dioxo-7-(2,3,4-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c1=O)CC(c1ccc(OC)c(OC)c1OC)CC2=O
InChIInChI=1S/C20H21NO7/c1-25-16-6-5-11(17(26-2)18(16)27-3)10-7-14-12(15(22)8-10)9-13(19(23)21-14)20(24)28-4/h5-6,9-10H,7-8H2,1-4H3,(H,21,23)
InChIKeyZKZMBYIYMYCXJH-UHFFFAOYSA-N
XLogP2.10
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dioxo-7-(2,3,4-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl 2,5-dioxo-7-(2,3,4-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate (CID 71668708) is methyl 2,5-dioxo-7-(2,3,4-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 2,5-dioxo-7-(2,3,4-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl 2,5-dioxo-7-(2,3,4-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate is COC(=O)c1cc2c([nH]c1=O)CC(c1ccc(OC)c(OC)c1OC)CC2=O.
What is the InChIKey of methyl 2,5-dioxo-7-(2,3,4-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is ZKZMBYIYMYCXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO7/c1-25-16-6-5-11(17(26-2)18(16)27-3)10-7-14-12(15(22)8-10)9-13(19(23)21-14)20(24)28-4/h5-6,9-10H,7-8H2,1-4H3,(H,21,23).
What are the key properties of methyl 2,5-dioxo-7-(2,3,4-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate?
methyl 2,5-dioxo-7-(2,3,4-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 387.39 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dioxo-7-(2,3,4-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 71668708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).