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

C16H20N4O3 — CID 124618372

IUPAC(9aS)-N-benzyl-N-methyl-6,7-dioxo-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)N1CCN2C(=O)C(=O)NC[C@H]2C1
InChIInChI=1S/C16H20N4O3/c1-18(10-12-5-3-2-4-6-12)16(23)19-7-8-20-13(11-19)9-17-14(21)15(20)22/h2-6,13H,7-11H2,1H3,(H,17,21)/t13-/m0/s1
InChIKeyOXIAIZBKFQRYFT-ZDUSSCGKSA-N
MW316.36 g/mol
LogP-0.12
Rot. Bonds2

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

(9aS)-N-benzyl-N-methyl-6,7-dioxo-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide (PubChem CID 124618372) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is (9aS)-N-benzyl-N-methyl-6,7-dioxo-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name(9aS)-N-benzyl-N-methyl-6,7-dioxo-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
PubChem CID124618372
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name(9aS)-N-benzyl-N-methyl-6,7-dioxo-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)N1CCN2C(=O)C(=O)NC[C@H]2C1
InChIInChI=1S/C16H20N4O3/c1-18(10-12-5-3-2-4-6-12)16(23)19-7-8-20-13(11-19)9-17-14(21)15(20)22/h2-6,13H,7-11H2,1H3,(H,17,21)/t13-/m0/s1
InChIKeyOXIAIZBKFQRYFT-ZDUSSCGKSA-N
XLogP-0.12
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9aS)-N-benzyl-N-methyl-6,7-dioxo-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of (9aS)-N-benzyl-N-methyl-6,7-dioxo-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide (CID 124618372) is (9aS)-N-benzyl-N-methyl-6,7-dioxo-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for (9aS)-N-benzyl-N-methyl-6,7-dioxo-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for (9aS)-N-benzyl-N-methyl-6,7-dioxo-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide is CN(Cc1ccccc1)C(=O)N1CCN2C(=O)C(=O)NC[C@H]2C1.
What is the InChIKey of (9aS)-N-benzyl-N-methyl-6,7-dioxo-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide?
The InChIKey is OXIAIZBKFQRYFT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-18(10-12-5-3-2-4-6-12)16(23)19-7-8-20-13(11-19)9-17-14(21)15(20)22/h2-6,13H,7-11H2,1H3,(H,17,21)/t13-/m0/s1.
What are the key properties of (9aS)-N-benzyl-N-methyl-6,7-dioxo-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide?
(9aS)-N-benzyl-N-methyl-6,7-dioxo-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide has a molecular weight of 316.36 g/mol, XLogP of -0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-N-benzyl-N-methyl-6,7-dioxo-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 124618372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).