3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one

C21H27N5O4 — CID 52934884

IUPAC3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one
SMILESCOC1CCC(N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)[n+]([O-])c4)nc32)CC1
InChIInChI=1S/C21H27N5O4/c1-21(2,28)17-9-4-13(12-25(17)29)16-10-22-19-20(24-16)26(18(27)11-23-19)14-5-7-15(30-3)8-6-14/h4,9-10,12,14-15,28H,5-8,11H2,1-3H3,(H,22,23)
InChIKeyXTQFYGUDDGJCCH-UHFFFAOYSA-N
MW413.48 g/mol
LogP1.72
Rot. Bonds4

About 3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one

3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one (PubChem CID 52934884) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one.

Molecular Properties

Compound Name3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one
PubChem CID52934884
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one
SMILESCOC1CCC(N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)[n+]([O-])c4)nc32)CC1
InChIInChI=1S/C21H27N5O4/c1-21(2,28)17-9-4-13(12-25(17)29)16-10-22-19-20(24-16)26(18(27)11-23-19)14-5-7-15(30-3)8-6-14/h4,9-10,12,14-15,28H,5-8,11H2,1-3H3,(H,22,23)
InChIKeyXTQFYGUDDGJCCH-UHFFFAOYSA-N
XLogP1.72
TPSA114.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one?
The IUPAC name of 3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one (CID 52934884) is 3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one.
What is the SMILES notation for 3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one?
The canonical SMILES for 3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one is COC1CCC(N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)[n+]([O-])c4)nc32)CC1.
What is the InChIKey of 3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one?
The InChIKey is XTQFYGUDDGJCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-21(2,28)17-9-4-13(12-25(17)29)16-10-22-19-20(24-16)26(18(27)11-23-19)14-5-7-15(30-3)8-6-14/h4,9-10,12,14-15,28H,5-8,11H2,1-3H3,(H,22,23).
What are the key properties of 3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one?
3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one has a molecular weight of 413.48 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-hydroxypropan-2-yl)-1-oxidopyridin-1-ium-3-yl]-5-(4-methoxycyclohexyl)-7,8-dihydropyrazino[2,3-b]pyrazin-6-one is sourced from PubChem (CID 52934884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).