2-(1,4-dioxan-2-ylmethoxy)-9-(2-ethoxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C24H25N3O5 — CID 71617677

About 2-(1,4-dioxan-2-ylmethoxy)-9-(2-ethoxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

2-(1,4-dioxan-2-ylmethoxy)-9-(2-ethoxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 71617677) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-ylmethoxy)-9-(2-ethoxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

• Compound Name: 2-(1,4-dioxan-2-ylmethoxy)-9-(2-ethoxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
• PubChem CID: 71617677
• Molecular Formula: C24H25N3O5
• Molecular Weight: 435.48 g/mol
• Exact Mass: 435.18
• IUPAC Name: 2-(1,4-dioxan-2-ylmethoxy)-9-(2-ethoxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
• SMILES: CCOc1ncccc1-c1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O
• InChI: InChI=1S/C24H25N3O5/c1-2-30-23-20(4-3-8-25-23)16-5-6-19-17(12-16)7-9-27-21(19)13-22(26-24(27)28)32-15-18-14-29-10-11-31-18/h3-6,8,12-13,18H,2,7,9-11,14-15H2,1H3
• InChIKey: IOEBVXSFJUYZAS-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 84.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.48
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-ylmethoxy)-9-(2-ethoxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

The IUPAC name of 2-(1,4-dioxan-2-ylmethoxy)-9-(2-ethoxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 71617677) is 2-(1,4-dioxan-2-ylmethoxy)-9-(2-ethoxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

What is the SMILES notation for 2-(1,4-dioxan-2-ylmethoxy)-9-(2-ethoxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

The canonical SMILES for 2-(1,4-dioxan-2-ylmethoxy)-9-(2-ethoxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is CCOc1ncccc1-c1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O.

What is the InChIKey of 2-(1,4-dioxan-2-ylmethoxy)-9-(2-ethoxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

The InChIKey is IOEBVXSFJUYZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-2-30-23-20(4-3-8-25-23)16-5-6-19-17(12-16)7-9-27-21(19)13-22(26-24(27)28)32-15-18-14-29-10-11-31-18/h3-6,8,12-13,18H,2,7,9-11,14-15H2,1H3.

What are the key properties of 2-(1,4-dioxan-2-ylmethoxy)-9-(2-ethoxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

2-(1,4-dioxan-2-ylmethoxy)-9-(2-ethoxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 435.48 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,4-dioxan-2-ylmethoxy)-9-(2-ethoxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 71617677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).