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

C22H24N2O5 — CID 8016074

IUPACmethyl (6S)-6-(3-hydroxyphenyl)-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(O)c1
InChIInChI=1S/C22H24N2O5/c1-22(2)10-14-17(15(26)11-22)16(12-5-4-6-13(25)9-12)18(21(28)29-3)19-20(27)23-7-8-24(14)19/h4-6,9,16,25H,7-8,10-11H2,1-3H3,(H,23,27)/t16-/m0/s1
InChIKeyPHVOCIXYBIQQKE-INIZCTEOSA-N
MW396.44 g/mol
LogP1.99
Rot. Bonds2

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

methyl (6S)-6-(3-hydroxyphenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate (PubChem CID 8016074) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is methyl (6S)-6-(3-hydroxyphenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-(3-hydroxyphenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate
PubChem CID8016074
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Namemethyl (6S)-6-(3-hydroxyphenyl)-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(O)c1
InChIInChI=1S/C22H24N2O5/c1-22(2)10-14-17(15(26)11-22)16(12-5-4-6-13(25)9-12)18(21(28)29-3)19-20(27)23-7-8-24(14)19/h4-6,9,16,25H,7-8,10-11H2,1-3H3,(H,23,27)/t16-/m0/s1
InChIKeyPHVOCIXYBIQQKE-INIZCTEOSA-N
XLogP1.99
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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 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
9-(3-hydroxyphenyl)-10-(2-iodophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 71568453
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 2-amino-4-(3-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 2892657
methyl (4S)-2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1010522
benzyl (4S)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1101393

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-(3-hydroxyphenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate?
The IUPAC name of 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) is methyl (6S)-6-(3-hydroxyphenyl)-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 (6S)-6-(3-hydroxyphenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate?
The canonical SMILES for methyl (6S)-6-(3-hydroxyphenyl)-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(O)c1.
What is the InChIKey of methyl (6S)-6-(3-hydroxyphenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate?
The InChIKey is PHVOCIXYBIQQKE-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-22(2)10-14-17(15(26)11-22)16(12-5-4-6-13(25)9-12)18(21(28)29-3)19-20(27)23-7-8-24(14)19/h4-6,9,16,25H,7-8,10-11H2,1-3H3,(H,23,27)/t16-/m0/s1.
What are the key properties of methyl (6S)-6-(3-hydroxyphenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate?
methyl (6S)-6-(3-hydroxyphenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-(3-hydroxyphenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate is sourced from PubChem (CID 8016074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).