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

C22H20N2O4 — CID 123168480

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-methyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O
InChIInChI=1S/C22H20N2O4/c1-14-6-7-17-15(10-14)8-9-24-18(17)11-21(23-22(24)25)27-13-16-12-26-19-4-2-3-5-20(19)28-16/h2-7,10-11,16H,8-9,12-13H2,1H3
InChIKeyIIKGMLBOHBBCPK-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.99
Rot. Bonds3

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

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-methyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 123168480) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-methyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-methyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID123168480
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-methyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O
InChIInChI=1S/C22H20N2O4/c1-14-6-7-17-15(10-14)8-9-24-18(17)11-21(23-22(24)25)27-13-16-12-26-19-4-2-3-5-20(19)28-16/h2-7,10-11,16H,8-9,12-13H2,1H3
InChIKeyIIKGMLBOHBBCPK-UHFFFAOYSA-N
XLogP2.99
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-methyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-methyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 123168480) is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-methyl-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-methyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-methyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is Cc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-methyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is IIKGMLBOHBBCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-14-6-7-17-15(10-14)8-9-24-18(17)11-21(23-22(24)25)27-13-16-12-26-19-4-2-3-5-20(19)28-16/h2-7,10-11,16H,8-9,12-13H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-methyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-methyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 376.41 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-methyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 123168480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).