2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(pyridin-4-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C26H22N4O5 — CID 76684899

IUPAC2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(pyridin-4-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(OCc3ccncc3)ccc1-2
InChIInChI=1S/C26H22N4O5/c31-26-29-24(33-15-20-16-34-25-23(35-20)2-1-8-28-25)13-22-21-4-3-19(12-18(21)7-11-30(22)26)32-14-17-5-9-27-10-6-17/h1-6,8-10,12-13,20H,7,11,14-16H2
InChIKeyPNSQAZZPTUSUCP-UHFFFAOYSA-N
MW470.49 g/mol
LogP3.05
Rot. Bonds6

About 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(pyridin-4-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(pyridin-4-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 76684899) has the molecular formula C26H22N4O5 and a molecular weight of 470.49 g/mol. Its IUPAC name is 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(pyridin-4-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(pyridin-4-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID76684899
Molecular FormulaC26H22N4O5
Molecular Weight470.49 g/mol
Exact Mass470.16
IUPAC Name2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(pyridin-4-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(OCc3ccncc3)ccc1-2
InChIInChI=1S/C26H22N4O5/c31-26-29-24(33-15-20-16-34-25-23(35-20)2-1-8-28-25)13-22-21-4-3-19(12-18(21)7-11-30(22)26)32-14-17-5-9-27-10-6-17/h1-6,8-10,12-13,20H,7,11,14-16H2
InChIKeyPNSQAZZPTUSUCP-UHFFFAOYSA-N
XLogP3.05
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(pyridin-4-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(pyridin-4-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(pyridin-4-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 76684899) is 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(pyridin-4-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(pyridin-4-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(pyridin-4-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(OCc3ccncc3)ccc1-2.
What is the InChIKey of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(pyridin-4-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is PNSQAZZPTUSUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O5/c31-26-29-24(33-15-20-16-34-25-23(35-20)2-1-8-28-25)13-22-21-4-3-19(12-18(21)7-11-30(22)26)32-14-17-5-9-27-10-6-17/h1-6,8-10,12-13,20H,7,11,14-16H2.
What are the key properties of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(pyridin-4-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(pyridin-4-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 470.49 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(pyridin-4-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 76684899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).