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

C13H16N4O2 — CID 80732544

IUPAC2-(pyridin-3-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
SMILESO=C1C(=O)N2CCNCC2CN1Cc1cccnc1
InChIInChI=1S/C13H16N4O2/c18-12-13(19)17-5-4-15-7-11(17)9-16(12)8-10-2-1-3-14-6-10/h1-3,6,11,15H,4-5,7-9H2
InChIKeySXXTWXRLRNMYPE-UHFFFAOYSA-N
MW260.30 g/mol
LogP-0.78
Rot. Bonds2

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

2-(pyridin-3-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione (PubChem CID 80732544) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-(pyridin-3-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione.

Molecular Properties

Compound Name2-(pyridin-3-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
PubChem CID80732544
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name2-(pyridin-3-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
SMILESO=C1C(=O)N2CCNCC2CN1Cc1cccnc1
InChIInChI=1S/C13H16N4O2/c18-12-13(19)17-5-4-15-7-11(17)9-16(12)8-10-2-1-3-14-6-10/h1-3,6,11,15H,4-5,7-9H2
InChIKeySXXTWXRLRNMYPE-UHFFFAOYSA-N
XLogP-0.78
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 5-0.78
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-(pyridin-4-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80731828
2-[(3-methoxyphenyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80725758
2-benzyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 54775508
2-[(6-methyl-2-pyridinyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80732046
2-[(2,5-dimethylpyrazol-3-yl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80732448
2-[(4-ethylphenyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79092227
2-[(3-methyl-2-pyridinyl)methyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 112651272
2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 117003122
2-nonyl-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80725764
7-benzylsulfonyl-2-(pyridin-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 162790194
2-(3-methoxy-3-methylbutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 103036588
3-methyl-1-(pyridin-3-ylmethyl)-1,4-diazepane-2,5-dione
CID 64881794

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-3-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione?
The IUPAC name of 2-(pyridin-3-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione (CID 80732544) is 2-(pyridin-3-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione.
What is the SMILES notation for 2-(pyridin-3-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione?
The canonical SMILES for 2-(pyridin-3-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione is O=C1C(=O)N2CCNCC2CN1Cc1cccnc1.
What is the InChIKey of 2-(pyridin-3-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione?
The InChIKey is SXXTWXRLRNMYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c18-12-13(19)17-5-4-15-7-11(17)9-16(12)8-10-2-1-3-14-6-10/h1-3,6,11,15H,4-5,7-9H2.
What are the key properties of 2-(pyridin-3-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione?
2-(pyridin-3-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione has a molecular weight of 260.30 g/mol, XLogP of -0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-3-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione is sourced from PubChem (CID 80732544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).