(7S,9aR)-N-benzyl-7-ethyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide

C17H22N4O3 — CID 56859479

IUPAC(7S,9aR)-N-benzyl-7-ethyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
SMILESCC[C@@H]1NC(=O)[C@H]2CN(C(=O)NCc3ccccc3)CCN2C1=O
InChIInChI=1S/C17H22N4O3/c1-2-13-16(23)21-9-8-20(11-14(21)15(22)19-13)17(24)18-10-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3,(H,18,24)(H,19,22)/t13-,14+/m0/s1
InChIKeyQGQJFAOOZWYPGV-UONOGXRCSA-N
MW330.39 g/mol
LogP0.32
Rot. Bonds3

About (7S,9aR)-N-benzyl-7-ethyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide

(7S,9aR)-N-benzyl-7-ethyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide (PubChem CID 56859479) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is (7S,9aR)-N-benzyl-7-ethyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name(7S,9aR)-N-benzyl-7-ethyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
PubChem CID56859479
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name(7S,9aR)-N-benzyl-7-ethyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
SMILESCC[C@@H]1NC(=O)[C@H]2CN(C(=O)NCc3ccccc3)CCN2C1=O
InChIInChI=1S/C17H22N4O3/c1-2-13-16(23)21-9-8-20(11-14(21)15(22)19-13)17(24)18-10-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3,(H,18,24)(H,19,22)/t13-,14+/m0/s1
InChIKeyQGQJFAOOZWYPGV-UONOGXRCSA-N
XLogP0.32
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-N-benzyl-7-ethyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of (7S,9aR)-N-benzyl-7-ethyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide (CID 56859479) is (7S,9aR)-N-benzyl-7-ethyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for (7S,9aR)-N-benzyl-7-ethyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for (7S,9aR)-N-benzyl-7-ethyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide is CC[C@@H]1NC(=O)[C@H]2CN(C(=O)NCc3ccccc3)CCN2C1=O.
What is the InChIKey of (7S,9aR)-N-benzyl-7-ethyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide?
The InChIKey is QGQJFAOOZWYPGV-UONOGXRCSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-2-13-16(23)21-9-8-20(11-14(21)15(22)19-13)17(24)18-10-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3,(H,18,24)(H,19,22)/t13-,14+/m0/s1.
What are the key properties of (7S,9aR)-N-benzyl-7-ethyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide?
(7S,9aR)-N-benzyl-7-ethyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-N-benzyl-7-ethyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 56859479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).