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

C22H19N3O5 — CID 176557026

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

2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-ethenoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 176557026) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-ethenoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

• Compound Name: 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-ethenoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
• PubChem CID: 176557026
• Molecular Formula: C22H19N3O5
• Molecular Weight: 405.41 g/mol
• Exact Mass: 405.13
• IUPAC Name: 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-ethenoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
• SMILES: C=COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
• InChI: InChI=1S/C22H19N3O5/c1-2-27-15-5-6-17-14(10-15)7-9-25-18(17)11-20(24-22(25)26)28-12-16-13-29-21-19(30-16)4-3-8-23-21/h2-6,8,10-11,16H,1,7,9,12-13H2
• InChIKey: WAKNNYPCPYUKNR-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 84.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.41
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-ethenoxy-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-ethenoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 176557026) is 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-ethenoxy-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-ethenoxy-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-ethenoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is C=COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O.

What is the InChIKey of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-ethenoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

The InChIKey is WAKNNYPCPYUKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-2-27-15-5-6-17-14(10-15)7-9-25-18(17)11-20(24-22(25)26)28-12-16-13-29-21-19(30-16)4-3-8-23-21/h2-6,8,10-11,16H,1,7,9,12-13H2.

What are the key properties of 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-ethenoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-ethenoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 405.41 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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-ethenoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 176557026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).