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

C21H23NO7 — CID 17228885

IUPACethyl 2,5-dioxo-7-(3,4,5-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2c([nH]c1=O)CC(c1cc(OC)c(OC)c(OC)c1)CC2=O
InChIInChI=1S/C21H23NO7/c1-5-29-21(25)14-10-13-15(22-20(14)24)6-11(7-16(13)23)12-8-17(26-2)19(28-4)18(9-12)27-3/h8-11H,5-7H2,1-4H3,(H,22,24)
InChIKeyUCRBAAXGLOCDLV-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.49
Rot. Bonds6

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

ethyl 2,5-dioxo-7-(3,4,5-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate (PubChem CID 17228885) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is ethyl 2,5-dioxo-7-(3,4,5-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dioxo-7-(3,4,5-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate
PubChem CID17228885
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Nameethyl 2,5-dioxo-7-(3,4,5-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2c([nH]c1=O)CC(c1cc(OC)c(OC)c(OC)c1)CC2=O
InChIInChI=1S/C21H23NO7/c1-5-29-21(25)14-10-13-15(22-20(14)24)6-11(7-16(13)23)12-8-17(26-2)19(28-4)18(9-12)27-3/h8-11H,5-7H2,1-4H3,(H,22,24)
InChIKeyUCRBAAXGLOCDLV-UHFFFAOYSA-N
XLogP2.49
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (7R)-7-(3,4-dimethoxyphenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate
CID 29102064
(7R)-2,5-dioxo-7-(3,4,5-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylic acid
CID 42582251
methyl 2,5-dioxo-7-(2,3,4-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate
CID 71668708
butyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate
CID 5309717
methyl 2,5-dioxo-7-(4-propan-2-ylphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate
CID 17036302
2-ethylsulfanylethyl (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate
CID 41123465
(7S)-7-(3,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 95073913
N-(4-ethylphenyl)-7-(4-methoxyphenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 22426392
(7R)-2,5-dioxo-7-phenyl-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 51902313
N,N-diethyl-2,5-dioxo-7-phenyl-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 66495470
(7R)-N-(2,5-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 95059004
ethyl (6S)-6-(3,4-dimethoxyphenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate
CID 2236351

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dioxo-7-(3,4,5-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 2,5-dioxo-7-(3,4,5-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate (CID 17228885) is ethyl 2,5-dioxo-7-(3,4,5-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dioxo-7-(3,4,5-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 2,5-dioxo-7-(3,4,5-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)c1cc2c([nH]c1=O)CC(c1cc(OC)c(OC)c(OC)c1)CC2=O.
What is the InChIKey of ethyl 2,5-dioxo-7-(3,4,5-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is UCRBAAXGLOCDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO7/c1-5-29-21(25)14-10-13-15(22-20(14)24)6-11(7-16(13)23)12-8-17(26-2)19(28-4)18(9-12)27-3/h8-11H,5-7H2,1-4H3,(H,22,24).
What are the key properties of ethyl 2,5-dioxo-7-(3,4,5-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate?
ethyl 2,5-dioxo-7-(3,4,5-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 401.42 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dioxo-7-(3,4,5-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 17228885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).