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

C14H17N3O4S — CID 11865550

IUPAC(7R,9aR)-2-(2-hydroxyacetyl)-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@H](Cc2cccs2)C(=O)N2CCN(C(=O)CO)C[C@H]12
InChIInChI=1S/C14H17N3O4S/c18-8-12(19)16-3-4-17-11(7-16)13(20)15-10(14(17)21)6-9-2-1-5-22-9/h1-2,5,10-11,18H,3-4,6-8H2,(H,15,20)/t10-,11-/m1/s1
InChIKeyCJLZFZCOVGQDSB-GHMZBOCLSA-N
MW323.37 g/mol
LogP-1.18
Rot. Bonds3

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

(7R,9aR)-2-(2-hydroxyacetyl)-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 11865550) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is (7R,9aR)-2-(2-hydroxyacetyl)-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7R,9aR)-2-(2-hydroxyacetyl)-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID11865550
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name(7R,9aR)-2-(2-hydroxyacetyl)-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@H](Cc2cccs2)C(=O)N2CCN(C(=O)CO)C[C@H]12
InChIInChI=1S/C14H17N3O4S/c18-8-12(19)16-3-4-17-11(7-16)13(20)15-10(14(17)21)6-9-2-1-5-22-9/h1-2,5,10-11,18H,3-4,6-8H2,(H,15,20)/t10-,11-/m1/s1
InChIKeyCJLZFZCOVGQDSB-GHMZBOCLSA-N
XLogP-1.18
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7R,9aR)-2-(2-hydroxyacetyl)-7-(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

(7S,9aR)-N-cyclohexyl-6,9-dioxo-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 7156537
(7S,9aR)-2-[4-(dimethylamino)benzoyl]-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 7051957
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-(hydroxymethyl)-2-(thiophene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461409
(7R,9aR)-7-benzyl-2-(thiophene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856006
7-(cyclohexylmethyl)-2-(2-hydroxyacetyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 73134596
7-[(4-hydroxyphenyl)methyl]-2-(2-methoxyacetyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 78454343
5-[(7S,9aS)-7-benzyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-5-oxopentanoate
CID 11885856
(7S,9aS)-2-(2-methoxyacetyl)-7-[(4-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 7156132
(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
N-[1,4-dioxo-3-(thiophen-2-ylmethyl)-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-3-fluorobenzamide
CID 3771684
benzyl (7S,9aR)-7-benzyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 56856547

Frequently Asked Questions

What is the IUPAC name of (7R,9aR)-2-(2-hydroxyacetyl)-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (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) is (7R,9aR)-2-(2-hydroxyacetyl)-7-(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)-2-(2-hydroxyacetyl)-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7R,9aR)-2-(2-hydroxyacetyl)-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is O=C1N[C@H](Cc2cccs2)C(=O)N2CCN(C(=O)CO)C[C@H]12.
What is the InChIKey of (7R,9aR)-2-(2-hydroxyacetyl)-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is CJLZFZCOVGQDSB-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H17N3O4S/c18-8-12(19)16-3-4-17-11(7-16)13(20)15-10(14(17)21)6-9-2-1-5-22-9/h1-2,5,10-11,18H,3-4,6-8H2,(H,15,20)/t10-,11-/m1/s1.
What are the key properties of (7R,9aR)-2-(2-hydroxyacetyl)-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7R,9aR)-2-(2-hydroxyacetyl)-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 323.37 g/mol, XLogP of -1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9aR)-2-(2-hydroxyacetyl)-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 11865550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).