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

C17H31N3O2 — CID 56859758

IUPAC(7S,9aR)-8-methyl-2-(3-methylbutyl)-7-(2-methylpropyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESCC(C)CCN1CCN2C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]2C1
InChIInChI=1S/C17H31N3O2/c1-12(2)6-7-19-8-9-20-15(11-19)16(21)18(5)14(17(20)22)10-13(3)4/h12-15H,6-11H2,1-5H3/t14-,15+/m0/s1
InChIKeyVQPMSENUWLDGGD-LSDHHAIUSA-N
MW309.45 g/mol
LogP1.43
Rot. Bonds5

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

(7S,9aR)-8-methyl-2-(3-methylbutyl)-7-(2-methylpropyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56859758) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is (7S,9aR)-8-methyl-2-(3-methylbutyl)-7-(2-methylpropyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-8-methyl-2-(3-methylbutyl)-7-(2-methylpropyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56859758
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Name(7S,9aR)-8-methyl-2-(3-methylbutyl)-7-(2-methylpropyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESCC(C)CCN1CCN2C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]2C1
InChIInChI=1S/C17H31N3O2/c1-12(2)6-7-19-8-9-20-15(11-19)16(21)18(5)14(17(20)22)10-13(3)4/h12-15H,6-11H2,1-5H3/t14-,15+/m0/s1
InChIKeyVQPMSENUWLDGGD-LSDHHAIUSA-N
XLogP1.43
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

(3R,9R)-11-(3-methylbutyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56856139
(7S,9aR)-2-(4-chlorophenyl)sulfonyl-8-methyl-7-(2-methylpropyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56854774
(7S,9aR)-8-methyl-7-(2-methylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56858878
(7S,9aR)-N-cyclohexyl-8-methyl-7-(2-methylpropyl)-6,9-dioxo-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 56854247
(7S,9aR)-7-[(2S)-butan-2-yl]-2-(3-methylbutyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56854048
(7S,9aR)-7,8-dimethyl-2-(thiophen-3-ylmethyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56857653
(7R,9aR)-2-(cyclopropylmethyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56853247
(3R,4aR,7S)-3-hydroxy-6-methyl-7-(2-methylpropyl)-1,2,3,4,4a,7-hexahydropyrazino[1,2-b]pyridazine-5,8-dione
CID 162845582
(7S,9aR)-7-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56853006
3-ethyl-2-(3-methylbutyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944241
(7S,9aR)-2-[(2,4-dimethylphenyl)methyl]-7,8-dimethyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56855951
3-(2,3-dimethylbutyl)-1,4-dimethyl-6-(3-methylbutyl)piperazine-2,5-dione
CID 90902073

Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-8-methyl-2-(3-methylbutyl)-7-(2-methylpropyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-8-methyl-2-(3-methylbutyl)-7-(2-methylpropyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (CID 56859758) is (7S,9aR)-8-methyl-2-(3-methylbutyl)-7-(2-methylpropyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-8-methyl-2-(3-methylbutyl)-7-(2-methylpropyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-8-methyl-2-(3-methylbutyl)-7-(2-methylpropyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is CC(C)CCN1CCN2C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H]2C1.
What is the InChIKey of (7S,9aR)-8-methyl-2-(3-methylbutyl)-7-(2-methylpropyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is VQPMSENUWLDGGD-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H31N3O2/c1-12(2)6-7-19-8-9-20-15(11-19)16(21)18(5)14(17(20)22)10-13(3)4/h12-15H,6-11H2,1-5H3/t14-,15+/m0/s1.
What are the key properties of (7S,9aR)-8-methyl-2-(3-methylbutyl)-7-(2-methylpropyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-8-methyl-2-(3-methylbutyl)-7-(2-methylpropyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 309.45 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-8-methyl-2-(3-methylbutyl)-7-(2-methylpropyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56859758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).