methyl 2-[[7-(4-methoxyphenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonyl]amino]benzoate

C25H22N2O6 — CID 53086104

IUPACmethyl 2-[[7-(4-methoxyphenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc2c([nH]c1=O)CC(c1ccc(OC)cc1)CC2=O
InChIInChI=1S/C25H22N2O6/c1-32-16-9-7-14(8-10-16)15-11-21-18(22(28)12-15)13-19(24(30)27-21)23(29)26-20-6-4-3-5-17(20)25(31)33-2/h3-10,13,15H,11-12H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyOCSHECVYDYDJMW-UHFFFAOYSA-N
MW446.46 g/mol
LogP3.34
Rot. Bonds5

About methyl 2-[[7-(4-methoxyphenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonyl]amino]benzoate

methyl 2-[[7-(4-methoxyphenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonyl]amino]benzoate (PubChem CID 53086104) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is methyl 2-[[7-(4-methoxyphenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[7-(4-methoxyphenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonyl]amino]benzoate
PubChem CID53086104
Molecular FormulaC25H22N2O6
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC Namemethyl 2-[[7-(4-methoxyphenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc2c([nH]c1=O)CC(c1ccc(OC)cc1)CC2=O
InChIInChI=1S/C25H22N2O6/c1-32-16-9-7-14(8-10-16)15-11-21-18(22(28)12-15)13-19(24(30)27-21)23(29)26-20-6-4-3-5-17(20)25(31)33-2/h3-10,13,15H,11-12H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyOCSHECVYDYDJMW-UHFFFAOYSA-N
XLogP3.34
TPSA114.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[7-(4-methoxyphenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

(7R)-N-(2,5-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 95059004
(7R)-N-(3,5-dimethoxyphenyl)-2,5-dioxo-7-phenyl-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 95059046
N-(4-ethylphenyl)-7-(4-methoxyphenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 22426392
(7S)-N-benzyl-7-(4-methoxyphenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 95073868
methyl 2,5-dioxo-7-(4-propan-2-ylphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate
CID 17036302
N-(2-acetylphenyl)-7-methyl-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 66495324
methyl 2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]benzoate
CID 66495211
N-(2-chlorophenyl)-7-methyl-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 56737934
(7R)-N-(3,5-dimethoxyphenyl)-7-(furan-2-yl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 95059052
N-(3,5-dimethoxyphenyl)-7-(furan-2-yl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 53043652
N-cyclopentyl-2,5-dioxo-7-phenyl-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 66495462
(7R)-2,5-dioxo-7-phenyl-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 51902313

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-(4-methoxyphenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[7-(4-methoxyphenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonyl]amino]benzoate (CID 53086104) is methyl 2-[[7-(4-methoxyphenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[7-(4-methoxyphenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[7-(4-methoxyphenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cc2c([nH]c1=O)CC(c1ccc(OC)cc1)CC2=O.
What is the InChIKey of methyl 2-[[7-(4-methoxyphenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonyl]amino]benzoate?
The InChIKey is OCSHECVYDYDJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6/c1-32-16-9-7-14(8-10-16)15-11-21-18(22(28)12-15)13-19(24(30)27-21)23(29)26-20-6-4-3-5-17(20)25(31)33-2/h3-10,13,15H,11-12H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of methyl 2-[[7-(4-methoxyphenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonyl]amino]benzoate?
methyl 2-[[7-(4-methoxyphenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonyl]amino]benzoate has a molecular weight of 446.46 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-(4-methoxyphenyl)-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carbonyl]amino]benzoate is sourced from PubChem (CID 53086104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).