2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetamide

C23H21N3O6 — CID 76684491

IUPAC2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetamide
SMILESNC(=O)COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O
InChIInChI=1S/C23H21N3O6/c24-21(27)13-29-15-5-6-17-14(9-15)7-8-26-18(17)10-22(25-23(26)28)31-12-16-11-30-19-3-1-2-4-20(19)32-16/h1-6,9-10,16H,7-8,11-13H2,(H2,24,27)
InChIKeyWNXGESJBAQAJHI-UHFFFAOYSA-N
MW435.44 g/mol
LogP1.55
Rot. Bonds6

About 2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetamide

2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetamide (PubChem CID 76684491) has the molecular formula C23H21N3O6 and a molecular weight of 435.44 g/mol. Its IUPAC name is 2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetamide.

Molecular Properties

Compound Name2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetamide
PubChem CID76684491
Molecular FormulaC23H21N3O6
Molecular Weight435.44 g/mol
Exact Mass435.14
IUPAC Name2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetamide
SMILESNC(=O)COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O
InChIInChI=1S/C23H21N3O6/c24-21(27)13-29-15-5-6-17-14(9-15)7-8-26-18(17)10-22(25-23(26)28)31-12-16-11-30-19-3-1-2-4-20(19)32-16/h1-6,9-10,16H,7-8,11-13H2,(H2,24,27)
InChIKeyWNXGESJBAQAJHI-UHFFFAOYSA-N
XLogP1.55
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetamide?
The IUPAC name of 2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetamide (CID 76684491) is 2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetamide.
What is the SMILES notation for 2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetamide?
The canonical SMILES for 2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetamide is NC(=O)COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O.
What is the InChIKey of 2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetamide?
The InChIKey is WNXGESJBAQAJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6/c24-21(27)13-29-15-5-6-17-14(9-15)7-8-26-18(17)10-22(25-23(26)28)31-12-16-11-30-19-3-1-2-4-20(19)32-16/h1-6,9-10,16H,7-8,11-13H2,(H2,24,27).
What are the key properties of 2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetamide?
2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetamide has a molecular weight of 435.44 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetamide is sourced from PubChem (CID 76684491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).