(7S,9aR)-7-ethyl-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C15H21N3O2S — CID 56855888

IUPAC(7S,9aR)-7-ethyl-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCC[C@@H]1NC(=O)[C@H]2CN(Cc3ccc(C)s3)CCN2C1=O
InChIInChI=1S/C15H21N3O2S/c1-3-12-15(20)18-7-6-17(9-13(18)14(19)16-12)8-11-5-4-10(2)21-11/h4-5,12-13H,3,6-9H2,1-2H3,(H,16,19)/t12-,13+/m0/s1
InChIKeyQCAUVXATTBYPJG-QWHCGFSZSA-N
MW307.42 g/mol
LogP0.98
Rot. Bonds3

About (7S,9aR)-7-ethyl-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(7S,9aR)-7-ethyl-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56855888) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is (7S,9aR)-7-ethyl-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-7-ethyl-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56855888
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name(7S,9aR)-7-ethyl-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCC[C@@H]1NC(=O)[C@H]2CN(Cc3ccc(C)s3)CCN2C1=O
InChIInChI=1S/C15H21N3O2S/c1-3-12-15(20)18-7-6-17(9-13(18)14(19)16-12)8-11-5-4-10(2)21-11/h4-5,12-13H,3,6-9H2,1-2H3,(H,16,19)/t12-,13+/m0/s1
InChIKeyQCAUVXATTBYPJG-QWHCGFSZSA-N
XLogP0.98
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7S,9aR)-7-ethyl-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione 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

(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
(7R,9aR)-7-[(1S)-1-hydroxyethyl]-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856608
(7S,9aR)-7-(1H-indol-3-ylmethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56855609
(7S,9aR)-7-benzyl-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56858311
(7S,9aR)-7-[(4-chlorophenyl)methyl]-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 131915968
(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
(7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56852340
(7R,9aS)-2-[(5-chlorothiophen-2-yl)methyl]-7-(1H-imidazol-5-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 133123327
(7S,9aR)-7-ethyl-2-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856127
4-ethyl-1-[(5-methylthiophen-2-yl)methyl]piperidine
CID 70894300
(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
(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

Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-7-ethyl-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (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) is (7S,9aR)-7-ethyl-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-7-ethyl-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-7-ethyl-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is CC[C@@H]1NC(=O)[C@H]2CN(Cc3ccc(C)s3)CCN2C1=O.
What is the InChIKey of (7S,9aR)-7-ethyl-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is QCAUVXATTBYPJG-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-3-12-15(20)18-7-6-17(9-13(18)14(19)16-12)8-11-5-4-10(2)21-11/h4-5,12-13H,3,6-9H2,1-2H3,(H,16,19)/t12-,13+/m0/s1.
What are the key properties of (7S,9aR)-7-ethyl-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-7-ethyl-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 307.42 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-7-ethyl-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56855888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).