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

C25H25N3O6 — CID 76684492

IUPAC2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O
InChIInChI=1S/C25H25N3O6/c1-27(2)24(29)15-31-17-7-8-19-16(11-17)9-10-28-20(19)12-23(26-25(28)30)33-14-18-13-32-21-5-3-4-6-22(21)34-18/h3-8,11-12,18H,9-10,13-15H2,1-2H3
InChIKeyNLZSYQJHWUTLMZ-UHFFFAOYSA-N
MW463.49 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]-N,N-dimethylacetamide

2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]-N,N-dimethylacetamide (PubChem CID 76684492) 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]-N,N-dimethylacetamide.

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]-N,N-dimethylacetamide
PubChem CID76684492
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]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O
InChIInChI=1S/C25H25N3O6/c1-27(2)24(29)15-31-17-7-8-19-16(11-17)9-10-28-20(19)12-23(26-25(28)30)33-14-18-13-32-21-5-3-4-6-22(21)34-18/h3-8,11-12,18H,9-10,13-15H2,1-2H3
InChIKeyNLZSYQJHWUTLMZ-UHFFFAOYSA-N
XLogP2.15
TPSA92.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 52.15
H-Bond Donors ≤ 50
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]-N,N-dimethylacetamide 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]-N,N-dimethylacetamide?
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]-N,N-dimethylacetamide (CID 76684492) is 2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]-N,N-dimethylacetamide.
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]-N,N-dimethylacetamide?
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]-N,N-dimethylacetamide is CN(C)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]-N,N-dimethylacetamide?
The InChIKey is NLZSYQJHWUTLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6/c1-27(2)24(29)15-31-17-7-8-19-16(11-17)9-10-28-20(19)12-23(26-25(28)30)33-14-18-13-32-21-5-3-4-6-22(21)34-18/h3-8,11-12,18H,9-10,13-15H2,1-2H3.
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]-N,N-dimethylacetamide?
2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]-N,N-dimethylacetamide has a molecular weight of 463.49 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 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]-N,N-dimethylacetamide is sourced from PubChem (CID 76684492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).