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

C16H24N4O2S — CID 56858767

IUPAC(7S,9aR)-7-(4-aminobutyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESNCCCC[C@@H]1NC(=O)[C@H]2CN(Cc3ccsc3)CCN2C1=O
InChIInChI=1S/C16H24N4O2S/c17-5-2-1-3-13-16(22)20-7-6-19(9-12-4-8-23-11-12)10-14(20)15(21)18-13/h4,8,11,13-14H,1-3,5-7,9-10,17H2,(H,18,21)/t13-,14+/m0/s1
InChIKeyLGEQEMFTOKMTLW-UONOGXRCSA-N
MW336.46 g/mol
LogP0.39
Rot. Bonds6

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

(7S,9aR)-7-(4-aminobutyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56858767) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is (7S,9aR)-7-(4-aminobutyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-7-(4-aminobutyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56858767
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC Name(7S,9aR)-7-(4-aminobutyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESNCCCC[C@@H]1NC(=O)[C@H]2CN(Cc3ccsc3)CCN2C1=O
InChIInChI=1S/C16H24N4O2S/c17-5-2-1-3-13-16(22)20-7-6-19(9-12-4-8-23-11-12)10-14(20)15(21)18-13/h4,8,11,13-14H,1-3,5-7,9-10,17H2,(H,18,21)/t13-,14+/m0/s1
InChIKeyLGEQEMFTOKMTLW-UONOGXRCSA-N
XLogP0.39
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (7S,9aR)-7-(4-aminobutyl)-2-(thiophen-3-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)-7-(cyclohexylmethyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857640
(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
(5S)-5-propyl-3-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]imidazolidine-2,4-dione
CID 30956220
(7S,9aR)-7-benzyl-2-[(4-chlorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56860524
(7S,9aR)-7-propyl-2-(quinolin-6-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56860265
[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methanamine
CID 62068989
(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)-7-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56858076
(7R,9aR)-7-benzyl-2-[(3-fluorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56851976
(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
(7S,9aR)-7-[(4-chlorophenyl)methyl]-2-[(3,4-dimethylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126460853
(7R,9aR)-7-benzyl-2-[(2-fluorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56854096

Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-7-(4-aminobutyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-7-(4-aminobutyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56858767) is (7S,9aR)-7-(4-aminobutyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-7-(4-aminobutyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-7-(4-aminobutyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is NCCCC[C@@H]1NC(=O)[C@H]2CN(Cc3ccsc3)CCN2C1=O.
What is the InChIKey of (7S,9aR)-7-(4-aminobutyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is LGEQEMFTOKMTLW-UONOGXRCSA-N. The full InChI is InChI=1S/C16H24N4O2S/c17-5-2-1-3-13-16(22)20-7-6-19(9-12-4-8-23-11-12)10-14(20)15(21)18-13/h4,8,11,13-14H,1-3,5-7,9-10,17H2,(H,18,21)/t13-,14+/m0/s1.
What are the key properties of (7S,9aR)-7-(4-aminobutyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-7-(4-aminobutyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 336.46 g/mol, XLogP of 0.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-7-(4-aminobutyl)-2-(thiophen-3-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56858767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).