2-(1,4-dioxan-2-ylmethoxy)-9-(2H-oxadiazol-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C20H22N4O6 — CID 175340466

IUPAC2-(1,4-dioxan-2-ylmethoxy)-9-(2H-oxadiazol-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2COCCO2)cc2n1CCc1cc(OCN3C=CON3)ccc1-2
InChIInChI=1S/C20H22N4O6/c25-20-21-19(28-12-16-11-26-7-8-27-16)10-18-17-2-1-15(9-14(17)3-4-24(18)20)29-13-23-5-6-30-22-23/h1-2,5-6,9-10,16,22H,3-4,7-8,11-13H2
InChIKeyYIPGIJRGQROKRB-UHFFFAOYSA-N
MW414.42 g/mol
LogP0.82
Rot. Bonds6

About 2-(1,4-dioxan-2-ylmethoxy)-9-(2H-oxadiazol-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

2-(1,4-dioxan-2-ylmethoxy)-9-(2H-oxadiazol-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 175340466) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-ylmethoxy)-9-(2H-oxadiazol-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(1,4-dioxan-2-ylmethoxy)-9-(2H-oxadiazol-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID175340466
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC Name2-(1,4-dioxan-2-ylmethoxy)-9-(2H-oxadiazol-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2COCCO2)cc2n1CCc1cc(OCN3C=CON3)ccc1-2
InChIInChI=1S/C20H22N4O6/c25-20-21-19(28-12-16-11-26-7-8-27-16)10-18-17-2-1-15(9-14(17)3-4-24(18)20)29-13-23-5-6-30-22-23/h1-2,5-6,9-10,16,22H,3-4,7-8,11-13H2
InChIKeyYIPGIJRGQROKRB-UHFFFAOYSA-N
XLogP0.82
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-ylmethoxy)-9-(2H-oxadiazol-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(1,4-dioxan-2-ylmethoxy)-9-(2H-oxadiazol-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 175340466) is 2-(1,4-dioxan-2-ylmethoxy)-9-(2H-oxadiazol-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(1,4-dioxan-2-ylmethoxy)-9-(2H-oxadiazol-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(1,4-dioxan-2-ylmethoxy)-9-(2H-oxadiazol-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is O=c1nc(OCC2COCCO2)cc2n1CCc1cc(OCN3C=CON3)ccc1-2.
What is the InChIKey of 2-(1,4-dioxan-2-ylmethoxy)-9-(2H-oxadiazol-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is YIPGIJRGQROKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6/c25-20-21-19(28-12-16-11-26-7-8-27-16)10-18-17-2-1-15(9-14(17)3-4-24(18)20)29-13-23-5-6-30-22-23/h1-2,5-6,9-10,16,22H,3-4,7-8,11-13H2.
What are the key properties of 2-(1,4-dioxan-2-ylmethoxy)-9-(2H-oxadiazol-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(1,4-dioxan-2-ylmethoxy)-9-(2H-oxadiazol-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 414.42 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-ylmethoxy)-9-(2H-oxadiazol-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 175340466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).