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

C24H23N3O6 — CID 76684681

IUPAC2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(oxetan-3-yloxymethyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(COC3COC3)ccc1-2
InChIInChI=1S/C24H23N3O6/c28-24-26-22(31-13-18-14-32-23-21(33-18)2-1-6-25-23)9-20-19-4-3-15(10-30-17-11-29-12-17)8-16(19)5-7-27(20)24/h1-4,6,8-9,17-18H,5,7,10-14H2
InChIKeySYFMKBDJEYQBPC-UHFFFAOYSA-N
MW449.46 g/mol
LogP2.00
Rot. Bonds6

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

2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(oxetan-3-yloxymethyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 76684681) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(oxetan-3-yloxymethyl)-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-(oxetan-3-yloxymethyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID76684681
Molecular FormulaC24H23N3O6
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Name2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(oxetan-3-yloxymethyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(COC3COC3)ccc1-2
InChIInChI=1S/C24H23N3O6/c28-24-26-22(31-13-18-14-32-23-21(33-18)2-1-6-25-23)9-20-19-4-3-15(10-30-17-11-29-12-17)8-16(19)5-7-27(20)24/h1-4,6,8-9,17-18H,5,7,10-14H2
InChIKeySYFMKBDJEYQBPC-UHFFFAOYSA-N
XLogP2.00
TPSA93.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(oxetan-3-yloxymethyl)-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-(oxetan-3-yloxymethyl)-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-(oxetan-3-yloxymethyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 76684681) is 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(oxetan-3-yloxymethyl)-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-(oxetan-3-yloxymethyl)-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-(oxetan-3-yloxymethyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(COC3COC3)ccc1-2.
What is the InChIKey of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(oxetan-3-yloxymethyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is SYFMKBDJEYQBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6/c28-24-26-22(31-13-18-14-32-23-21(33-18)2-1-6-25-23)9-20-19-4-3-15(10-30-17-11-29-12-17)8-16(19)5-7-27(20)24/h1-4,6,8-9,17-18H,5,7,10-14H2.
What are the key properties of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(oxetan-3-yloxymethyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(oxetan-3-yloxymethyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 449.46 g/mol, XLogP of 2.00, 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-(oxetan-3-yloxymethyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 76684681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).