2-[(3-methoxyphenyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione

C15H19N3O3 — CID 80725758

IUPAC2-[(3-methoxyphenyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
SMILESCOc1cccc(CN2CC3CNCCN3C(=O)C2=O)c1
InChIInChI=1S/C15H19N3O3/c1-21-13-4-2-3-11(7-13)9-17-10-12-8-16-5-6-18(12)15(20)14(17)19/h2-4,7,12,16H,5-6,8-10H2,1H3
InChIKeyKOJBPCSKFYAPIJ-UHFFFAOYSA-N
MW289.33 g/mol
LogP-0.16
Rot. Bonds3

About 2-[(3-methoxyphenyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione

2-[(3-methoxyphenyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione (PubChem CID 80725758) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
PubChem CID80725758
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name2-[(3-methoxyphenyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
SMILESCOc1cccc(CN2CC3CNCCN3C(=O)C2=O)c1
InChIInChI=1S/C15H19N3O3/c1-21-13-4-2-3-11(7-13)9-17-10-12-8-16-5-6-18(12)15(20)14(17)19/h2-4,7,12,16H,5-6,8-10H2,1H3
InChIKeyKOJBPCSKFYAPIJ-UHFFFAOYSA-N
XLogP-0.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-methoxy-2-pyridinyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80725664
2-(thiophen-2-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80732730
1-[(3-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63100409
1-[(3-methoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708642
2-[(2,5-dimethylpyrazol-3-yl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80732448
2-(3-methoxy-3-methylbutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 103036588
1-[(3-methoxyphenyl)methyl]piperazine-2,6-dione
CID 66063818
1-[(3-methoxyphenyl)methyl]-3-methyl-1,5-diazocane
CID 54980333
2-(2-hydroxyethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80732924
6-[(3-methoxyphenyl)methyl]-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one
CID 103195894
(5R)-3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 115056802
7-[(3-methoxyphenyl)methyl]-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 162801184

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione?
The IUPAC name of 2-[(3-methoxyphenyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione (CID 80725758) is 2-[(3-methoxyphenyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione.
What is the SMILES notation for 2-[(3-methoxyphenyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione?
The canonical SMILES for 2-[(3-methoxyphenyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione is COc1cccc(CN2CC3CNCCN3C(=O)C2=O)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione?
The InChIKey is KOJBPCSKFYAPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-21-13-4-2-3-11(7-13)9-17-10-12-8-16-5-6-18(12)15(20)14(17)19/h2-4,7,12,16H,5-6,8-10H2,1H3.
What are the key properties of 2-[(3-methoxyphenyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione?
2-[(3-methoxyphenyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione has a molecular weight of 289.33 g/mol, XLogP of -0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione is sourced from PubChem (CID 80725758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).