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

C25H25N3O6 — CID 76684573

IUPAC2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]-2-methylpropanamide
SMILESCC(C)(Oc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O)C(N)=O
InChIInChI=1S/C25H25N3O6/c1-25(2,23(26)29)34-16-7-8-18-15(11-16)9-10-28-19(18)12-22(27-24(28)30)32-14-17-13-31-20-5-3-4-6-21(20)33-17/h3-8,11-12,17H,9-10,13-14H2,1-2H3,(H2,26,29)
InChIKeyFJVHPSWCAREAHC-UHFFFAOYSA-N
MW463.49 g/mol
LogP2.33
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]-2-methylpropanamide

2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]-2-methylpropanamide (PubChem CID 76684573) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 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]-2-methylpropanamide.

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]-2-methylpropanamide
PubChem CID76684573
Molecular FormulaC25H25N3O6
Molecular Weight463.49 g/mol
Exact Mass463.17
IUPAC Name2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]-2-methylpropanamide
SMILESCC(C)(Oc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O)C(N)=O
InChIInChI=1S/C25H25N3O6/c1-25(2,23(26)29)34-16-7-8-18-15(11-16)9-10-28-19(18)12-22(27-24(28)30)32-14-17-13-31-20-5-3-4-6-21(20)33-17/h3-8,11-12,17H,9-10,13-14H2,1-2H3,(H2,26,29)
InChIKeyFJVHPSWCAREAHC-UHFFFAOYSA-N
XLogP2.33
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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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]-2-methylpropanamide?
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]-2-methylpropanamide (CID 76684573) is 2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]-2-methylpropanamide.
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]-2-methylpropanamide?
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]-2-methylpropanamide is CC(C)(Oc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O)C(N)=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]-2-methylpropanamide?
The InChIKey is FJVHPSWCAREAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6/c1-25(2,23(26)29)34-16-7-8-18-15(11-16)9-10-28-19(18)12-22(27-24(28)30)32-14-17-13-31-20-5-3-4-6-21(20)33-17/h3-8,11-12,17H,9-10,13-14H2,1-2H3,(H2,26,29).
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]-2-methylpropanamide?
2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]-2-methylpropanamide has a molecular weight of 463.49 g/mol, XLogP of 2.33, 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]-2-methylpropanamide is sourced from PubChem (CID 76684573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).