methyl 6-(3-methylphenyl)-4,7-dioxo-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate

C21H22N2O4 — CID 16583923

IUPACmethyl 6-(3-methylphenyl)-4,7-dioxo-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate
SMILESCOC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)C1c1cccc(C)c1
InChIInChI=1S/C21H22N2O4/c1-12-5-3-6-13(11-12)16-17-14(7-4-8-15(17)24)23-10-9-22-20(25)19(23)18(16)21(26)27-2/h3,5-6,11,16H,4,7-10H2,1-2H3,(H,22,25)
InChIKeyRXYZLAUAOYMMIM-UHFFFAOYSA-N
MW366.42 g/mol
LogP1.96
Rot. Bonds2

About methyl 6-(3-methylphenyl)-4,7-dioxo-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate

methyl 6-(3-methylphenyl)-4,7-dioxo-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate (PubChem CID 16583923) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl 6-(3-methylphenyl)-4,7-dioxo-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-methylphenyl)-4,7-dioxo-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate
PubChem CID16583923
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namemethyl 6-(3-methylphenyl)-4,7-dioxo-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate
SMILESCOC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)C1c1cccc(C)c1
InChIInChI=1S/C21H22N2O4/c1-12-5-3-6-13(11-12)16-17-14(7-4-8-15(17)24)23-10-9-22-20(25)19(23)18(16)21(26)27-2/h3,5-6,11,16H,4,7-10H2,1-2H3,(H,22,25)
InChIKeyRXYZLAUAOYMMIM-UHFFFAOYSA-N
XLogP1.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-(3-methylphenyl)-4,7-dioxo-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate with MolForge

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Related Compounds

methyl 4,7-dioxo-6-phenyl-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate
CID 5306275
methyl 6-(4-chlorophenyl)-4,7-dioxo-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate
CID 5306273
methyl 4,7-dioxo-6-(4-phenylmethoxyphenyl)-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate
CID 16585292
methyl (6S)-6-(3-hydroxyphenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate
CID 8016074
methyl (6S,9S)-9-methyl-4,7-dioxo-6-phenyl-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate
CID 41455820
methyl (6R)-6-(3-bromophenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate
CID 41281753
methyl (6R)-6-(3-ethoxyphenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate
CID 41281754
methyl (6R)-6-(4-ethoxyphenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate
CID 41455831
methyl (4S)-4-(3-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1101400
methyl (4R)-2-amino-4-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate
CID 1250376
dimethyl 1-methyl-4-(3-methylphenyl)-4H-pyridine-3,5-dicarboxylate
CID 610953
methyl 2,6,6-trimethyl-4-(3-methylphenyl)-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
CID 11823986

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-methylphenyl)-4,7-dioxo-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate?
The IUPAC name of methyl 6-(3-methylphenyl)-4,7-dioxo-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate (CID 16583923) is methyl 6-(3-methylphenyl)-4,7-dioxo-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate.
What is the SMILES notation for methyl 6-(3-methylphenyl)-4,7-dioxo-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate?
The canonical SMILES for methyl 6-(3-methylphenyl)-4,7-dioxo-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate is COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)C1c1cccc(C)c1.
What is the InChIKey of methyl 6-(3-methylphenyl)-4,7-dioxo-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate?
The InChIKey is RXYZLAUAOYMMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-12-5-3-6-13(11-12)16-17-14(7-4-8-15(17)24)23-10-9-22-20(25)19(23)18(16)21(26)27-2/h3,5-6,11,16H,4,7-10H2,1-2H3,(H,22,25).
What are the key properties of methyl 6-(3-methylphenyl)-4,7-dioxo-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate?
methyl 6-(3-methylphenyl)-4,7-dioxo-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-methylphenyl)-4,7-dioxo-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate is sourced from PubChem (CID 16583923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).