2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C23H20N6O5 — CID 76684768

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2COc3ccccc3O2)cc2n1CCc1cc(OCc3nn[nH]n3)ccc1-2
InChIInChI=1S/C23H20N6O5/c30-23-24-22(33-12-16-11-32-19-3-1-2-4-20(19)34-16)10-18-17-6-5-15(9-14(17)7-8-29(18)23)31-13-21-25-27-28-26-21/h1-6,9-10,16H,7-8,11-13H2,(H,25,26,27,28)
InChIKeyJHYJRDQJLJWBJD-UHFFFAOYSA-N
MW460.45 g/mol
LogP1.78
Rot. Bonds6

About 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 76684768) has the molecular formula C23H20N6O5 and a molecular weight of 460.45 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID76684768
Molecular FormulaC23H20N6O5
Molecular Weight460.45 g/mol
Exact Mass460.15
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2COc3ccccc3O2)cc2n1CCc1cc(OCc3nn[nH]n3)ccc1-2
InChIInChI=1S/C23H20N6O5/c30-23-24-22(33-12-16-11-32-19-3-1-2-4-20(19)34-16)10-18-17-6-5-15(9-14(17)7-8-29(18)23)31-13-21-25-27-28-26-21/h1-6,9-10,16H,7-8,11-13H2,(H,25,26,27,28)
InChIKeyJHYJRDQJLJWBJD-UHFFFAOYSA-N
XLogP1.78
TPSA126.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one with MolForge

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Related Compounds

2,9-bis(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 76684890
N'-diazenyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide
CID 137059184
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-[(2Z)-2-(methylideneamino)penta-2,4-dienoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 144649141
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-methyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 123168480
2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]-2-methylpropanoic acid
CID 90242149
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-[3-(dimethylamino)pentoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 144649157
2-[[(2R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-yl]methoxy]-9-prop-2-enoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 90241651
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-ethenoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 176557026
N,N'-diamino-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide
CID 126695143
9-(3-amino-3-methylbut-1-ynyl)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 90242297
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(1-methylpyrazol-4-yl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 90242169
3-[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]benzonitrile
CID 90239965

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 76684768) is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is O=c1nc(OCC2COc3ccccc3O2)cc2n1CCc1cc(OCc3nn[nH]n3)ccc1-2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is JHYJRDQJLJWBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O5/c30-23-24-22(33-12-16-11-32-19-3-1-2-4-20(19)34-16)10-18-17-6-5-15(9-14(17)7-8-29(18)23)31-13-21-25-27-28-26-21/h1-6,9-10,16H,7-8,11-13H2,(H,25,26,27,28).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 460.45 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(2H-tetrazol-5-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 76684768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).