(7R,9aR)-7-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C16H23N3O2S — CID 56858076

IUPAC(7R,9aR)-7-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCC(C)C[C@H]1NC(=O)[C@H]2CN(Cc3cccs3)CCN2C1=O
InChIInChI=1S/C16H23N3O2S/c1-11(2)8-13-16(21)19-6-5-18(9-12-4-3-7-22-12)10-14(19)15(20)17-13/h3-4,7,11,13-14H,5-6,8-10H2,1-2H3,(H,17,20)/t13-,14-/m1/s1
InChIKeyQOMFHZRTFXRRSP-ZIAGYGMSSA-N
MW321.45 g/mol
LogP1.31
Rot. Bonds4

About (7R,9aR)-7-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(7R,9aR)-7-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56858076) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is (7R,9aR)-7-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7R,9aR)-7-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56858076
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name(7R,9aR)-7-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCC(C)C[C@H]1NC(=O)[C@H]2CN(Cc3cccs3)CCN2C1=O
InChIInChI=1S/C16H23N3O2S/c1-11(2)8-13-16(21)19-6-5-18(9-12-4-3-7-22-12)10-14(19)15(20)17-13/h3-4,7,11,13-14H,5-6,8-10H2,1-2H3,(H,17,20)/t13-,14-/m1/s1
InChIKeyQOMFHZRTFXRRSP-ZIAGYGMSSA-N
XLogP1.31
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7R,9aR)-7-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione with MolForge

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Related Compounds

(7R,9aR)-2-[(3,4-dimethylphenyl)methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857278
(7R,9aR)-2-(cyclopropylmethyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56853247
(7S,9aR)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461586
7-methyl-3-(2-methylpropyl)-1-(thiophen-2-ylmethyl)-1,4-diazepane-2,5-dione
CID 64882972
2-methylsulfonyl-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 163180318
(7S,9aR)-7-ethyl-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56855888
(7R,9aR)-2-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461069
3-(2-methylpropyl)-1-(2-thiophen-2-ylethyl)piperazine-2,5-dione
CID 64880154
(7S,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856270
(7R,9aR)-2-(2-hydroxyacetyl)-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 11865550
(7R,9aR)-2-[(5-methylthiophen-2-yl)methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56854940
N-[(3S,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide
CID 126460947

Frequently Asked Questions

What is the IUPAC name of (7R,9aR)-7-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7R,9aR)-7-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56858076) is (7R,9aR)-7-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7R,9aR)-7-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7R,9aR)-7-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is CC(C)C[C@H]1NC(=O)[C@H]2CN(Cc3cccs3)CCN2C1=O.
What is the InChIKey of (7R,9aR)-7-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is QOMFHZRTFXRRSP-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-11(2)8-13-16(21)19-6-5-18(9-12-4-3-7-22-12)10-14(19)15(20)17-13/h3-4,7,11,13-14H,5-6,8-10H2,1-2H3,(H,17,20)/t13-,14-/m1/s1.
What are the key properties of (7R,9aR)-7-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7R,9aR)-7-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 321.45 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9aR)-7-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56858076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).