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

C21H25N3O3S — CID 126462041

IUPAC(7S,9aR)-7-[(4-methoxyphenyl)methyl]-2-[(3-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H]3CN(Cc4sccc4C)CCN3C2=O)cc1
InChIInChI=1S/C21H25N3O3S/c1-14-7-10-28-19(14)13-23-8-9-24-18(12-23)20(25)22-17(21(24)26)11-15-3-5-16(27-2)6-4-15/h3-7,10,17-18H,8-9,11-13H2,1-2H3,(H,22,25)/t17-,18+/m0/s1
InChIKeyDQJLUSAUPPOXSD-ZWKOTPCHSA-N
MW399.52 g/mol
LogP1.82
Rot. Bonds5

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

(7S,9aR)-7-[(4-methoxyphenyl)methyl]-2-[(3-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 126462041) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is (7S,9aR)-7-[(4-methoxyphenyl)methyl]-2-[(3-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-[(4-methoxyphenyl)methyl]-2-[(3-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID126462041
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name(7S,9aR)-7-[(4-methoxyphenyl)methyl]-2-[(3-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H]3CN(Cc4sccc4C)CCN3C2=O)cc1
InChIInChI=1S/C21H25N3O3S/c1-14-7-10-28-19(14)13-23-8-9-24-18(12-23)20(25)22-17(21(24)26)11-15-3-5-16(27-2)6-4-15/h3-7,10,17-18H,8-9,11-13H2,1-2H3,(H,22,25)/t17-,18+/m0/s1
InChIKeyDQJLUSAUPPOXSD-ZWKOTPCHSA-N
XLogP1.82
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7S,9aR)-7-[(4-methoxyphenyl)methyl]-2-[(3-methylthiophen-2-yl)methyl]-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-[(4-methoxyphenyl)methyl]-2-[(2-methylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856616
(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
(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
(7S,9aR)-7-[(4-chlorophenyl)methyl]-2-[(3-fluoro-4-methylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56855621
(7S,9aR)-7-[(4-hydroxyphenyl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857989
(3S,8S,9aR)-8-hydroxy-3-[(4-methoxyphenyl)methyl]-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione
CID 139825979
(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,9aS)-7-[(4-methoxyphenyl)methyl]-6,9-dioxo-N-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 7156136
(7S,9aR)-2-(4-chlorobenzoyl)-7-[(4-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856861
(3S,6R,12S,15R)-3-[(4-methoxyphenyl)methyl]-12-methyl-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone
CID 132962147
(7S,9aS)-N-(3-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 7161770
(3R,9R)-11-[(4-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 126462027

Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-7-[(4-methoxyphenyl)methyl]-2-[(3-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-[(4-methoxyphenyl)methyl]-2-[(3-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 126462041) is (7S,9aR)-7-[(4-methoxyphenyl)methyl]-2-[(3-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-[(4-methoxyphenyl)methyl]-2-[(3-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-[(4-methoxyphenyl)methyl]-2-[(3-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is COc1ccc(C[C@@H]2NC(=O)[C@H]3CN(Cc4sccc4C)CCN3C2=O)cc1.
What is the InChIKey of (7S,9aR)-7-[(4-methoxyphenyl)methyl]-2-[(3-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is DQJLUSAUPPOXSD-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-14-7-10-28-19(14)13-23-8-9-24-18(12-23)20(25)22-17(21(24)26)11-15-3-5-16(27-2)6-4-15/h3-7,10,17-18H,8-9,11-13H2,1-2H3,(H,22,25)/t17-,18+/m0/s1.
What are the key properties of (7S,9aR)-7-[(4-methoxyphenyl)methyl]-2-[(3-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-7-[(4-methoxyphenyl)methyl]-2-[(3-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 399.52 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-7-[(4-methoxyphenyl)methyl]-2-[(3-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 126462041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).