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

C18H23N3O4 — CID 56860100

IUPAC(4-methylphenyl) (7S,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
SMILESCc1ccc(OC(=O)N2CCN3C(=O)[C@H](C(C)C)NC(=O)[C@H]3C2)cc1
InChIInChI=1S/C18H23N3O4/c1-11(2)15-17(23)21-9-8-20(10-14(21)16(22)19-15)18(24)25-13-6-4-12(3)5-7-13/h4-7,11,14-15H,8-10H2,1-3H3,(H,19,22)/t14-,15+/m1/s1
InChIKeyADLJPIYTTQYVIF-CABCVRRESA-N
MW345.40 g/mol
LogP1.16
Rot. Bonds2

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

(4-methylphenyl) (7S,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate (PubChem CID 56860100) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is (4-methylphenyl) (7S,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) (7S,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
PubChem CID56860100
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name(4-methylphenyl) (7S,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
SMILESCc1ccc(OC(=O)N2CCN3C(=O)[C@H](C(C)C)NC(=O)[C@H]3C2)cc1
InChIInChI=1S/C18H23N3O4/c1-11(2)15-17(23)21-9-8-20(10-14(21)16(22)19-15)18(24)25-13-6-4-12(3)5-7-13/h4-7,11,14-15H,8-10H2,1-3H3,(H,19,22)/t14-,15+/m1/s1
InChIKeyADLJPIYTTQYVIF-CABCVRRESA-N
XLogP1.16
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4-methylphenyl) (7R,9aR)-7-methyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 126461314
(7R,9aR)-2-(4-methylbenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56853815
benzyl (7R,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 126460691
(4-methylphenyl) (7S,9aR)-7-(hydroxymethyl)-8-methyl-6,9-dioxo-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 126462089
(7S,9aR)-7-propan-2-yl-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461841
(7R,9aR)-2-(3-methylbenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126460899
(7S,9aR)-2-(3-methylbenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56854468
(7S,9aR)-2-(4-chlorobenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56858518
(4-methylphenyl) (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate
CID 126460392
(7R,9aR)-2-(3,5-dichlorobenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461096
(7S,9aR)-7-[(1R)-1-hydroxyethyl]-2-[4-(trifluoromethoxy)benzoyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56852889
(7R,9aR)-7-methyl-2-(4-methylbenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461146

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) (7S,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of (4-methylphenyl) (7S,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate (CID 56860100) is (4-methylphenyl) (7S,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for (4-methylphenyl) (7S,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for (4-methylphenyl) (7S,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate is Cc1ccc(OC(=O)N2CCN3C(=O)[C@H](C(C)C)NC(=O)[C@H]3C2)cc1.
What is the InChIKey of (4-methylphenyl) (7S,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The InChIKey is ADLJPIYTTQYVIF-CABCVRRESA-N. The full InChI is InChI=1S/C18H23N3O4/c1-11(2)15-17(23)21-9-8-20(10-14(21)16(22)19-15)18(24)25-13-6-4-12(3)5-7-13/h4-7,11,14-15H,8-10H2,1-3H3,(H,19,22)/t14-,15+/m1/s1.
What are the key properties of (4-methylphenyl) (7S,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
(4-methylphenyl) (7S,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) (7S,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 56860100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).