(9aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one

C14H17N3O4S — CID 95131200

IUPAC(9aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
SMILESO=C1NCCN2CCN(C(=O)c3scc4c3OCCO4)C[C@@H]12
InChIInChI=1S/C14H17N3O4S/c18-13-9-7-17(4-3-16(9)2-1-15-13)14(19)12-11-10(8-22-12)20-5-6-21-11/h8-9H,1-7H2,(H,15,18)/t9-/m0/s1
InChIKeyNKQUMTYBJQHFDT-VIFPVBQESA-N
MW323.37 g/mol
LogP-0.22
Rot. Bonds1

About (9aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one

(9aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one (PubChem CID 95131200) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is (9aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one.

Molecular Properties

Compound Name(9aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
PubChem CID95131200
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name(9aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
SMILESO=C1NCCN2CCN(C(=O)c3scc4c3OCCO4)C[C@@H]12
InChIInChI=1S/C14H17N3O4S/c18-13-9-7-17(4-3-16(9)2-1-15-13)14(19)12-11-10(8-22-12)20-5-6-21-11/h8-9H,1-7H2,(H,15,18)/t9-/m0/s1
InChIKeyNKQUMTYBJQHFDT-VIFPVBQESA-N
XLogP-0.22
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-benzyl-1,3-thiazole-4-carbonyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50967528
2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl-(3-pyridin-2-ylazetidin-1-yl)methanone
CID 56883935
[(3R)-1-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 125173093
(9aR)-2-(5-methoxyfuran-2-carbonyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95143432
2-(5-methoxyfuran-2-carbonyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50980143
(9aS)-2-(2-pyrrol-1-ylacetyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95123348
(5R)-9-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95722187
2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl-[(3R)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]methanone
CID 97203995
2-amino-6-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 166354776
2-(2-methoxy-6-methylbenzoyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50985377
(9aR)-2-[2-(methylamino)pyridine-4-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 95121807
2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 134703787

Frequently Asked Questions

What is the IUPAC name of (9aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The IUPAC name of (9aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one (CID 95131200) is (9aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one.
What is the SMILES notation for (9aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The canonical SMILES for (9aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one is O=C1NCCN2CCN(C(=O)c3scc4c3OCCO4)C[C@@H]12.
What is the InChIKey of (9aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The InChIKey is NKQUMTYBJQHFDT-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17N3O4S/c18-13-9-7-17(4-3-16(9)2-1-15-13)14(19)12-11-10(8-22-12)20-5-6-21-11/h8-9H,1-7H2,(H,15,18)/t9-/m0/s1.
What are the key properties of (9aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
(9aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one has a molecular weight of 323.37 g/mol, XLogP of -0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one is sourced from PubChem (CID 95131200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).