5-[(7S,9aS)-7-benzyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-5-oxopentanoate

C19H22N3O5- — CID 11885856

IUPAC5-[(7S,9aS)-7-benzyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-5-oxopentanoate
SMILESO=C([O-])CCCC(=O)N1CCN2C(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]2C1
InChIInChI=1S/C19H23N3O5/c23-16(7-4-8-17(24)25)21-9-10-22-15(12-21)18(26)20-14(19(22)27)11-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2,(H,20,26)(H,24,25)/p-1/t14-,15-/m0/s1
InChIKeyGWUWBPHMGPTDBQ-GJZGRUSLSA-M
MW372.40 g/mol
LogP-1.31
Rot. Bonds6

About 5-[(7S,9aS)-7-benzyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-5-oxopentanoate

5-[(7S,9aS)-7-benzyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-5-oxopentanoate (PubChem CID 11885856) has the molecular formula C19H22N3O5- and a molecular weight of 372.40 g/mol. Its IUPAC name is 5-[(7S,9aS)-7-benzyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Name5-[(7S,9aS)-7-benzyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-5-oxopentanoate
PubChem CID11885856
Molecular FormulaC19H22N3O5-
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC Name5-[(7S,9aS)-7-benzyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-5-oxopentanoate
SMILESO=C([O-])CCCC(=O)N1CCN2C(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]2C1
InChIInChI=1S/C19H23N3O5/c23-16(7-4-8-17(24)25)21-9-10-22-15(12-21)18(26)20-14(19(22)27)11-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2,(H,20,26)(H,24,25)/p-1/t14-,15-/m0/s1
InChIKeyGWUWBPHMGPTDBQ-GJZGRUSLSA-M
XLogP-1.31
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 5-1.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (7S,9aR)-7-benzyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 56856547
7-benzyl-2-(cyclohexanecarbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 73135129
(7R,9aS)-7-benzyl-6,9-dioxo-N-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 7156119
2-(2-aminopropanoyl)-7-benzyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 78455039
(7R,9aR)-7-benzyl-2-(thiophene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856006
(7R,9aR)-7-benzyl-2-(3-fluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 11887341
(7R,9aR)-7-benzyl-2-[4-(trifluoromethyl)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56859753
7-[(4-hydroxyphenyl)methyl]-2-(2-methoxyacetyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 78454343
(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-hydroxyphenyl)methyl]-2-(naphthalene-1-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56859403
(7S,9aR)-7-benzyl-2-[(4-chlorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56860524
benzyl (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 56858955

Frequently Asked Questions

What is the IUPAC name of 5-[(7S,9aS)-7-benzyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-5-oxopentanoate?
The IUPAC name of 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) is 5-[(7S,9aS)-7-benzyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-5-oxopentanoate.
What is the SMILES notation for 5-[(7S,9aS)-7-benzyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-5-oxopentanoate?
The canonical SMILES for 5-[(7S,9aS)-7-benzyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-5-oxopentanoate is O=C([O-])CCCC(=O)N1CCN2C(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]2C1.
What is the InChIKey of 5-[(7S,9aS)-7-benzyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-5-oxopentanoate?
The InChIKey is GWUWBPHMGPTDBQ-GJZGRUSLSA-M. The full InChI is InChI=1S/C19H23N3O5/c23-16(7-4-8-17(24)25)21-9-10-22-15(12-21)18(26)20-14(19(22)27)11-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2,(H,20,26)(H,24,25)/p-1/t14-,15-/m0/s1.
What are the key properties of 5-[(7S,9aS)-7-benzyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-5-oxopentanoate?
5-[(7S,9aS)-7-benzyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-5-oxopentanoate has a molecular weight of 372.40 g/mol, XLogP of -1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7S,9aS)-7-benzyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-5-oxopentanoate is sourced from PubChem (CID 11885856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).