ethyl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C26H29NO6 — CID 647127

IUPACethyl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1ccc(C)o1
InChIInChI=1S/C26H29NO6/c1-6-32-26(29)23-15(3)27-18-11-17(16-8-10-20(30-4)22(13-16)31-5)12-19(28)24(18)25(23)21-9-7-14(2)33-21/h7-10,13,17,25,27H,6,11-12H2,1-5H3
InChIKeyJTVBLOUBEGUSPX-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.53
Rot. Bonds6

About ethyl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

ethyl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 647127) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is ethyl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID647127
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Nameethyl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1ccc(C)o1
InChIInChI=1S/C26H29NO6/c1-6-32-26(29)23-15(3)27-18-11-17(16-8-10-20(30-4)22(13-16)31-5)12-19(28)24(18)25(23)21-9-7-14(2)33-21/h7-10,13,17,25,27H,6,11-12H2,1-5H3
InChIKeyJTVBLOUBEGUSPX-UHFFFAOYSA-N
XLogP4.53
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 647127) is ethyl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1ccc(C)o1.
What is the InChIKey of ethyl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is JTVBLOUBEGUSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO6/c1-6-32-26(29)23-15(3)27-18-11-17(16-8-10-20(30-4)22(13-16)31-5)12-19(28)24(18)25(23)21-9-7-14(2)33-21/h7-10,13,17,25,27H,6,11-12H2,1-5H3.
What are the key properties of ethyl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
ethyl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 451.52 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 647127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).