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

C8H13N3O2 — CID 7161709

IUPAC(3S,9aR)-3-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazine-1,4-dione
SMILESC[C@@H]1NC(=O)[C@H]2CNCCN2C1=O
InChIInChI=1S/C8H13N3O2/c1-5-8(13)11-3-2-9-4-6(11)7(12)10-5/h5-6,9H,2-4H2,1H3,(H,10,12)/t5-,6+/m0/s1
InChIKeyPJJLVZOKOWVMLN-NTSWFWBYSA-N
MW183.21 g/mol
LogP-1.69
Rot. Bonds

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

(3S,9aR)-3-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazine-1,4-dione (PubChem CID 7161709) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is (3S,9aR)-3-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,9aR)-3-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazine-1,4-dione
PubChem CID7161709
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name(3S,9aR)-3-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazine-1,4-dione
SMILESC[C@@H]1NC(=O)[C@H]2CNCCN2C1=O
InChIInChI=1S/C8H13N3O2/c1-5-8(13)11-3-2-9-4-6(11)7(12)10-5/h5-6,9H,2-4H2,1H3,(H,10,12)/t5-,6+/m0/s1
InChIKeyPJJLVZOKOWVMLN-NTSWFWBYSA-N
XLogP-1.69
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-1.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,9aR)-3-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,9aR)-3-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazine-1,4-dione (CID 7161709) is (3S,9aR)-3-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,9aR)-3-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,9aR)-3-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazine-1,4-dione is C[C@@H]1NC(=O)[C@H]2CNCCN2C1=O.
What is the InChIKey of (3S,9aR)-3-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazine-1,4-dione?
The InChIKey is PJJLVZOKOWVMLN-NTSWFWBYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-5-8(13)11-3-2-9-4-6(11)7(12)10-5/h5-6,9H,2-4H2,1H3,(H,10,12)/t5-,6+/m0/s1.
What are the key properties of (3S,9aR)-3-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazine-1,4-dione?
(3S,9aR)-3-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazine-1,4-dione has a molecular weight of 183.21 g/mol, XLogP of -1.69, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9aR)-3-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 7161709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).