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

C23H20N2O7 — CID 76684891

IUPAC2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O
InChIInChI=1S/C23H20N2O7/c26-22(27)13-29-15-5-6-17-14(9-15)7-8-25-18(17)10-21(24-23(25)28)31-12-16-11-30-19-3-1-2-4-20(19)32-16/h1-6,9-10,16H,7-8,11-13H2,(H,26,27)
InChIKeyQIQHCOKFDZQAES-UHFFFAOYSA-N
MW436.42 g/mol
LogP2.15
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]acetic acid

2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetic acid (PubChem CID 76684891) has the molecular formula C23H20N2O7 and a molecular weight of 436.42 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]acetic acid.

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]acetic acid
PubChem CID76684891
Molecular FormulaC23H20N2O7
Molecular Weight436.42 g/mol
Exact Mass436.13
IUPAC Name2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O
InChIInChI=1S/C23H20N2O7/c26-22(27)13-29-15-5-6-17-14(9-15)7-8-25-18(17)10-21(24-23(25)28)31-12-16-11-30-19-3-1-2-4-20(19)32-16/h1-6,9-10,16H,7-8,11-13H2,(H,26,27)
InChIKeyQIQHCOKFDZQAES-UHFFFAOYSA-N
XLogP2.15
TPSA109.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 52.15
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]acetic acid?
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]acetic acid (CID 76684891) is 2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetic acid.
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]acetic acid?
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]acetic acid is O=C(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]acetic acid?
The InChIKey is QIQHCOKFDZQAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O7/c26-22(27)13-29-15-5-6-17-14(9-15)7-8-25-18(17)10-21(24-23(25)28)31-12-16-11-30-19-3-1-2-4-20(19)32-16/h1-6,9-10,16H,7-8,11-13H2,(H,26,27).
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]acetic acid?
2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]acetic acid has a molecular weight of 436.42 g/mol, XLogP of 2.15, 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]acetic acid is sourced from PubChem (CID 76684891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).