(4-methylphenyl) (7S,9aR)-7-(hydroxymethyl)-8-methyl-6,9-dioxo-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate

C17H21N3O5 — CID 126462089

IUPAC(4-methylphenyl) (7S,9aR)-7-(hydroxymethyl)-8-methyl-6,9-dioxo-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
SMILESCc1ccc(OC(=O)N2CCN3C(=O)[C@H](CO)N(C)C(=O)[C@H]3C2)cc1
InChIInChI=1S/C17H21N3O5/c1-11-3-5-12(6-4-11)25-17(24)19-7-8-20-13(9-19)15(22)18(2)14(10-21)16(20)23/h3-6,13-14,21H,7-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyXNMZSVWXFTUYBD-KGLIPLIRSA-N
MW347.37 g/mol
LogP-0.16
Rot. Bonds2

About (4-methylphenyl) (7S,9aR)-7-(hydroxymethyl)-8-methyl-6,9-dioxo-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate

(4-methylphenyl) (7S,9aR)-7-(hydroxymethyl)-8-methyl-6,9-dioxo-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate (PubChem CID 126462089) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is (4-methylphenyl) (7S,9aR)-7-(hydroxymethyl)-8-methyl-6,9-dioxo-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) (7S,9aR)-7-(hydroxymethyl)-8-methyl-6,9-dioxo-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
PubChem CID126462089
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name(4-methylphenyl) (7S,9aR)-7-(hydroxymethyl)-8-methyl-6,9-dioxo-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
SMILESCc1ccc(OC(=O)N2CCN3C(=O)[C@H](CO)N(C)C(=O)[C@H]3C2)cc1
InChIInChI=1S/C17H21N3O5/c1-11-3-5-12(6-4-11)25-17(24)19-7-8-20-13(9-19)15(22)18(2)14(10-21)16(20)23/h3-6,13-14,21H,7-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyXNMZSVWXFTUYBD-KGLIPLIRSA-N
XLogP-0.16
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-methylphenyl) (7S,9aR)-7-(hydroxymethyl)-8-methyl-6,9-dioxo-3,4,7,9a-tetrahydro-1H-pyrazino[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
(4-methylphenyl) (3S,5R,9R)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxylate
CID 126460392
(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
(7S,9aR)-2-(4-chlorobenzoyl)-7-(hydroxymethyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 126461826
(7S,9aR)-7-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56853006
4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate
CID 89003645
phenyl 4-[2-(4-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 110365947
(7S,9aR)-7-benzyl-2-(4-chlorobenzoyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56852078
(7R,9aR)-7-methyl-2-(4-methylbenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461146
phenyl 4-[2-(4-methylphenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 110366380
(7S,9aR)-7-benzyl-2-(3,5-dichlorobenzoyl)-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56858597
(7S,9aR)-7-benzyl-8-methyl-2-(2,4,5-trifluorobenzoyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 126462033

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) (7S,9aR)-7-(hydroxymethyl)-8-methyl-6,9-dioxo-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of (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) is (4-methylphenyl) (7S,9aR)-7-(hydroxymethyl)-8-methyl-6,9-dioxo-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for (4-methylphenyl) (7S,9aR)-7-(hydroxymethyl)-8-methyl-6,9-dioxo-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for (4-methylphenyl) (7S,9aR)-7-(hydroxymethyl)-8-methyl-6,9-dioxo-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate is Cc1ccc(OC(=O)N2CCN3C(=O)[C@H](CO)N(C)C(=O)[C@H]3C2)cc1.
What is the InChIKey of (4-methylphenyl) (7S,9aR)-7-(hydroxymethyl)-8-methyl-6,9-dioxo-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate?
The InChIKey is XNMZSVWXFTUYBD-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-11-3-5-12(6-4-11)25-17(24)19-7-8-20-13(9-19)15(22)18(2)14(10-21)16(20)23/h3-6,13-14,21H,7-10H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (4-methylphenyl) (7S,9aR)-7-(hydroxymethyl)-8-methyl-6,9-dioxo-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate?
(4-methylphenyl) (7S,9aR)-7-(hydroxymethyl)-8-methyl-6,9-dioxo-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate has a molecular weight of 347.37 g/mol, XLogP of -0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) (7S,9aR)-7-(hydroxymethyl)-8-methyl-6,9-dioxo-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 126462089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).