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

C14H18N4O3 — CID 80725664

IUPAC2-[(6-methoxy-2-pyridinyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
SMILESCOc1cccc(CN2CC3CNCCN3C(=O)C2=O)n1
InChIInChI=1S/C14H18N4O3/c1-21-12-4-2-3-10(16-12)8-17-9-11-7-15-5-6-18(11)14(20)13(17)19/h2-4,11,15H,5-9H2,1H3
InChIKeyCOILWUOZTGOYFX-UHFFFAOYSA-N
MW290.32 g/mol
LogP-0.77
Rot. Bonds3

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

2-[(6-methoxy-2-pyridinyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione (PubChem CID 80725664) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[(6-methoxy-2-pyridinyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione.

Molecular Properties

Compound Name2-[(6-methoxy-2-pyridinyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
PubChem CID80725664
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name2-[(6-methoxy-2-pyridinyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
SMILESCOc1cccc(CN2CC3CNCCN3C(=O)C2=O)n1
InChIInChI=1S/C14H18N4O3/c1-21-12-4-2-3-10(16-12)8-17-9-11-7-15-5-6-18(11)14(20)13(17)19/h2-4,11,15H,5-9H2,1H3
InChIKeyCOILWUOZTGOYFX-UHFFFAOYSA-N
XLogP-0.77
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-2-pyridinyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione?
The IUPAC name of 2-[(6-methoxy-2-pyridinyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione (CID 80725664) is 2-[(6-methoxy-2-pyridinyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione.
What is the SMILES notation for 2-[(6-methoxy-2-pyridinyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione?
The canonical SMILES for 2-[(6-methoxy-2-pyridinyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione is COc1cccc(CN2CC3CNCCN3C(=O)C2=O)n1.
What is the InChIKey of 2-[(6-methoxy-2-pyridinyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione?
The InChIKey is COILWUOZTGOYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-21-12-4-2-3-10(16-12)8-17-9-11-7-15-5-6-18(11)14(20)13(17)19/h2-4,11,15H,5-9H2,1H3.
What are the key properties of 2-[(6-methoxy-2-pyridinyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione?
2-[(6-methoxy-2-pyridinyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione has a molecular weight of 290.32 g/mol, XLogP of -0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-2-pyridinyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione is sourced from PubChem (CID 80725664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).