(4-methylphenyl) (7R,9aR)-7-methyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate

C16H19N3O4 — CID 126461314

IUPAC(4-methylphenyl) (7R,9aR)-7-methyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
SMILESCc1ccc(OC(=O)N2CCN3C(=O)[C@@H](C)NC(=O)[C@H]3C2)cc1
InChIInChI=1S/C16H19N3O4/c1-10-3-5-12(6-4-10)23-16(22)18-7-8-19-13(9-18)14(20)17-11(2)15(19)21/h3-6,11,13H,7-9H2,1-2H3,(H,17,20)/t11-,13-/m1/s1
InChIKeyDHDJCUXAKURNGY-DGCLKSJQSA-N
MW317.35 g/mol
LogP0.52
Rot. Bonds1

About (4-methylphenyl) (7R,9aR)-7-methyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate

(4-methylphenyl) (7R,9aR)-7-methyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate (PubChem CID 126461314) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is (4-methylphenyl) (7R,9aR)-7-methyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) (7R,9aR)-7-methyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
PubChem CID126461314
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name(4-methylphenyl) (7R,9aR)-7-methyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
SMILESCc1ccc(OC(=O)N2CCN3C(=O)[C@@H](C)NC(=O)[C@H]3C2)cc1
InChIInChI=1S/C16H19N3O4/c1-10-3-5-12(6-4-10)23-16(22)18-7-8-19-13(9-18)14(20)17-11(2)15(19)21/h3-6,11,13H,7-9H2,1-2H3,(H,17,20)/t11-,13-/m1/s1
InChIKeyDHDJCUXAKURNGY-DGCLKSJQSA-N
XLogP0.52
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) (7R,9aR)-7-methyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of (4-methylphenyl) (7R,9aR)-7-methyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate (CID 126461314) is (4-methylphenyl) (7R,9aR)-7-methyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for (4-methylphenyl) (7R,9aR)-7-methyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for (4-methylphenyl) (7R,9aR)-7-methyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate is Cc1ccc(OC(=O)N2CCN3C(=O)[C@@H](C)NC(=O)[C@H]3C2)cc1.
What is the InChIKey of (4-methylphenyl) (7R,9aR)-7-methyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The InChIKey is DHDJCUXAKURNGY-DGCLKSJQSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-10-3-5-12(6-4-10)23-16(22)18-7-8-19-13(9-18)14(20)17-11(2)15(19)21/h3-6,11,13H,7-9H2,1-2H3,(H,17,20)/t11-,13-/m1/s1.
What are the key properties of (4-methylphenyl) (7R,9aR)-7-methyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
(4-methylphenyl) (7R,9aR)-7-methyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate has a molecular weight of 317.35 g/mol, XLogP of 0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) (7R,9aR)-7-methyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 126461314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).