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

C27H29N3O6 — CID 90242723

IUPAC2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-1-yl]oxy]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)COc1c(OCC2COc3ccccc3O2)nc(=O)n2c1-c1ccccc1CC2
InChIInChI=1S/C27H29N3O6/c1-3-29(4-2)23(31)17-34-25-24-20-10-6-5-9-18(20)13-14-30(24)27(32)28-26(25)35-16-19-15-33-21-11-7-8-12-22(21)36-19/h5-12,19H,3-4,13-17H2,1-2H3
InChIKeyVXPBGTMMGBVTLF-UHFFFAOYSA-N
MW491.54 g/mol
LogP2.93
Rot. Bonds8

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

2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-1-yl]oxy]-N,N-diethylacetamide (PubChem CID 90242723) has the molecular formula C27H29N3O6 and a molecular weight of 491.54 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-1-yl]oxy]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-1-yl]oxy]-N,N-diethylacetamide
PubChem CID90242723
Molecular FormulaC27H29N3O6
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Name2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-1-yl]oxy]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)COc1c(OCC2COc3ccccc3O2)nc(=O)n2c1-c1ccccc1CC2
InChIInChI=1S/C27H29N3O6/c1-3-29(4-2)23(31)17-34-25-24-20-10-6-5-9-18(20)13-14-30(24)27(32)28-26(25)35-16-19-15-33-21-11-7-8-12-22(21)36-19/h5-12,19H,3-4,13-17H2,1-2H3
InChIKeyVXPBGTMMGBVTLF-UHFFFAOYSA-N
XLogP2.93
TPSA92.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 52.93
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-1-yl]oxy]-N,N-diethylacetamide 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-1-yl]oxy]-N,N-diethylacetamide?
The IUPAC name of 2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-1-yl]oxy]-N,N-diethylacetamide (CID 90242723) is 2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-1-yl]oxy]-N,N-diethylacetamide.
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-1-yl]oxy]-N,N-diethylacetamide?
The canonical SMILES for 2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-1-yl]oxy]-N,N-diethylacetamide is CCN(CC)C(=O)COc1c(OCC2COc3ccccc3O2)nc(=O)n2c1-c1ccccc1CC2.
What is the InChIKey of 2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-1-yl]oxy]-N,N-diethylacetamide?
The InChIKey is VXPBGTMMGBVTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6/c1-3-29(4-2)23(31)17-34-25-24-20-10-6-5-9-18(20)13-14-30(24)27(32)28-26(25)35-16-19-15-33-21-11-7-8-12-22(21)36-19/h5-12,19H,3-4,13-17H2,1-2H3.
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-1-yl]oxy]-N,N-diethylacetamide?
2-[[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-1-yl]oxy]-N,N-diethylacetamide has a molecular weight of 491.54 g/mol, XLogP of 2.93, 8 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-1-yl]oxy]-N,N-diethylacetamide is sourced from PubChem (CID 90242723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).