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

C18H24N4O3 — CID 126460557

IUPAC(7S,9aR)-N-benzyl-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
SMILESCC(C)[C@@H]1NC(=O)[C@H]2CN(C(=O)NCc3ccccc3)CCN2C1=O
InChIInChI=1S/C18H24N4O3/c1-12(2)15-17(24)22-9-8-21(11-14(22)16(23)20-15)18(25)19-10-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,19,25)(H,20,23)/t14-,15+/m1/s1
InChIKeyIXHPWPAFVBBYSQ-CABCVRRESA-N
MW344.42 g/mol
LogP0.56
Rot. Bonds3

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

(7S,9aR)-N-benzyl-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide (PubChem CID 126460557) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is (7S,9aR)-N-benzyl-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name(7S,9aR)-N-benzyl-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
PubChem CID126460557
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name(7S,9aR)-N-benzyl-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
SMILESCC(C)[C@@H]1NC(=O)[C@H]2CN(C(=O)NCc3ccccc3)CCN2C1=O
InChIInChI=1S/C18H24N4O3/c1-12(2)15-17(24)22-9-8-21(11-14(22)16(23)20-15)18(25)19-10-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,19,25)(H,20,23)/t14-,15+/m1/s1
InChIKeyIXHPWPAFVBBYSQ-CABCVRRESA-N
XLogP0.56
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (7S,9aR)-N-benzyl-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-N-benzyl-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of (7S,9aR)-N-benzyl-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide (CID 126460557) is (7S,9aR)-N-benzyl-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for (7S,9aR)-N-benzyl-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for (7S,9aR)-N-benzyl-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide is CC(C)[C@@H]1NC(=O)[C@H]2CN(C(=O)NCc3ccccc3)CCN2C1=O.
What is the InChIKey of (7S,9aR)-N-benzyl-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide?
The InChIKey is IXHPWPAFVBBYSQ-CABCVRRESA-N. The full InChI is InChI=1S/C18H24N4O3/c1-12(2)15-17(24)22-9-8-21(11-14(22)16(23)20-15)18(25)19-10-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,19,25)(H,20,23)/t14-,15+/m1/s1.
What are the key properties of (7S,9aR)-N-benzyl-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide?
(7S,9aR)-N-benzyl-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide has a molecular weight of 344.42 g/mol, XLogP of 0.56, 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-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 126460557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).