(9aR)-2-(3-chlorobenzoyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione

C15H16ClN3O3 — CID 56855960

IUPAC(9aR)-2-(3-chlorobenzoyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESCN1CC(=O)N2CCN(C(=O)c3cccc(Cl)c3)C[C@@H]2C1=O
InChIInChI=1S/C15H16ClN3O3/c1-17-9-13(20)19-6-5-18(8-12(19)15(17)22)14(21)10-3-2-4-11(16)7-10/h2-4,7,12H,5-6,8-9H2,1H3/t12-/m1/s1
InChIKeyFUTQCBIJIWMQEA-GFCCVEGCSA-N
MW321.76 g/mol
LogP0.47
Rot. Bonds1

About (9aR)-2-(3-chlorobenzoyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione

(9aR)-2-(3-chlorobenzoyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56855960) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is (9aR)-2-(3-chlorobenzoyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(9aR)-2-(3-chlorobenzoyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56855960
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name(9aR)-2-(3-chlorobenzoyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESCN1CC(=O)N2CCN(C(=O)c3cccc(Cl)c3)C[C@@H]2C1=O
InChIInChI=1S/C15H16ClN3O3/c1-17-9-13(20)19-6-5-18(8-12(19)15(17)22)14(21)10-3-2-4-11(16)7-10/h2-4,7,12H,5-6,8-9H2,1H3/t12-/m1/s1
InChIKeyFUTQCBIJIWMQEA-GFCCVEGCSA-N
XLogP0.47
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (9aR)-2-(3-chlorobenzoyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione with MolForge

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Related Compounds

(9aR)-2-(4-chlorobenzoyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56854909
(9aR)-N-(3-acetylphenyl)-8-methyl-6,9-dioxo-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 125158789
2-(2-methoxyquinoline-4-carbonyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 50973940
10-chloro-2-(3-methoxybenzoyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 110294818
1-(3-chlorobenzoyl)-3-ethylpiperidin-4-one
CID 114508192
(3R,9R)-11-(3-methylbenzoyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 126462087
(7S,9aR)-7-benzyl-2-(3,5-dichlorobenzoyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56858597
(3-chlorophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 63106751
1-[4-[1-(3-chlorobenzoyl)azetidin-3-yl]piperazin-1-yl]ethanone
CID 84579152
2-(cyclohexanecarbonyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 73134658
(3-chlorophenyl)-(4-propan-2-ylpiperazin-4-ium-1-yl)methanone
CID 4743763
(9aS)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95144493

Frequently Asked Questions

What is the IUPAC name of (9aR)-2-(3-chlorobenzoyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (9aR)-2-(3-chlorobenzoyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (CID 56855960) is (9aR)-2-(3-chlorobenzoyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (9aR)-2-(3-chlorobenzoyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (9aR)-2-(3-chlorobenzoyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is CN1CC(=O)N2CCN(C(=O)c3cccc(Cl)c3)C[C@@H]2C1=O.
What is the InChIKey of (9aR)-2-(3-chlorobenzoyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is FUTQCBIJIWMQEA-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-17-9-13(20)19-6-5-18(8-12(19)15(17)22)14(21)10-3-2-4-11(16)7-10/h2-4,7,12H,5-6,8-9H2,1H3/t12-/m1/s1.
What are the key properties of (9aR)-2-(3-chlorobenzoyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
(9aR)-2-(3-chlorobenzoyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 321.76 g/mol, XLogP of 0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-2-(3-chlorobenzoyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56855960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).