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

C26H26N2O6 — CID 76684577

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2COc3ccccc3O2)cc2n1CCc1cc(OCC3CCCO3)ccc1-2
InChIInChI=1S/C26H26N2O6/c29-26-27-25(33-16-20-15-32-23-5-1-2-6-24(23)34-20)13-22-21-8-7-18(12-17(21)9-10-28(22)26)31-14-19-4-3-11-30-19/h1-2,5-8,12-13,19-20H,3-4,9-11,14-16H2
InChIKeyFQPSTUOCRVNDAG-UHFFFAOYSA-N
MW462.50 g/mol
LogP3.24
Rot. Bonds6

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

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 76684577) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID76684577
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2COc3ccccc3O2)cc2n1CCc1cc(OCC3CCCO3)ccc1-2
InChIInChI=1S/C26H26N2O6/c29-26-27-25(33-16-20-15-32-23-5-1-2-6-24(23)34-20)13-22-21-8-7-18(12-17(21)9-10-28(22)26)31-14-19-4-3-11-30-19/h1-2,5-8,12-13,19-20H,3-4,9-11,14-16H2
InChIKeyFQPSTUOCRVNDAG-UHFFFAOYSA-N
XLogP3.24
TPSA81.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 76684577) is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(oxolan-2-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-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is O=c1nc(OCC2COc3ccccc3O2)cc2n1CCc1cc(OCC3CCCO3)ccc1-2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is FQPSTUOCRVNDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6/c29-26-27-25(33-16-20-15-32-23-5-1-2-6-24(23)34-20)13-22-21-8-7-18(12-17(21)9-10-28(22)26)31-14-19-4-3-11-30-19/h1-2,5-8,12-13,19-20H,3-4,9-11,14-16H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 462.50 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 76684577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).