methyl (6R)-6-(3-bromophenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate

C22H23BrN2O4 — CID 41281753

IUPACmethyl (6R)-6-(3-bromophenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate
SMILESCOC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Br)c1
InChIInChI=1S/C22H23BrN2O4/c1-22(2)10-14-17(15(26)11-22)16(12-5-4-6-13(23)9-12)18(21(28)29-3)19-20(27)24-7-8-25(14)19/h4-6,9,16H,7-8,10-11H2,1-3H3,(H,24,27)/t16-/m1/s1
InChIKeySZEDOXCAFRATMQ-MRXNPFEDSA-N
MW459.34 g/mol
LogP3.05
Rot. Bonds2

About methyl (6R)-6-(3-bromophenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate

methyl (6R)-6-(3-bromophenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate (PubChem CID 41281753) has the molecular formula C22H23BrN2O4 and a molecular weight of 459.34 g/mol. Its IUPAC name is methyl (6R)-6-(3-bromophenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-6-(3-bromophenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate
PubChem CID41281753
Molecular FormulaC22H23BrN2O4
Molecular Weight459.34 g/mol
Exact Mass458.08
IUPAC Namemethyl (6R)-6-(3-bromophenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate
SMILESCOC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Br)c1
InChIInChI=1S/C22H23BrN2O4/c1-22(2)10-14-17(15(26)11-22)16(12-5-4-6-13(23)9-12)18(21(28)29-3)19-20(27)24-7-8-25(14)19/h4-6,9,16H,7-8,10-11H2,1-3H3,(H,24,27)/t16-/m1/s1
InChIKeySZEDOXCAFRATMQ-MRXNPFEDSA-N
XLogP3.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (6R)-6-(3-bromophenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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 (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 2-amino-4-(3-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 2892657
methyl 6-(3-methylphenyl)-4,7-dioxo-2,3,6,8,9,10-hexahydro-1H-pyrazino[1,2-a]quinoline-5-carboxylate
CID 16583923
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 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
propan-2-yl (4S)-2-amino-4-(3-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 139236239
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 (4S)-4-(3-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1101400
methyl (4S)-2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1010522

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-6-(3-bromophenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate?
The IUPAC name of 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) is methyl (6R)-6-(3-bromophenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate.
What is the SMILES notation for methyl (6R)-6-(3-bromophenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate?
The canonical SMILES for methyl (6R)-6-(3-bromophenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate is COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Br)c1.
What is the InChIKey of methyl (6R)-6-(3-bromophenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate?
The InChIKey is SZEDOXCAFRATMQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23BrN2O4/c1-22(2)10-14-17(15(26)11-22)16(12-5-4-6-13(23)9-12)18(21(28)29-3)19-20(27)24-7-8-25(14)19/h4-6,9,16H,7-8,10-11H2,1-3H3,(H,24,27)/t16-/m1/s1.
What are the key properties of methyl (6R)-6-(3-bromophenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate?
methyl (6R)-6-(3-bromophenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate has a molecular weight of 459.34 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-6-(3-bromophenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate is sourced from PubChem (CID 41281753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).