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

C25H27N3O5 — CID 71617560

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

2-(1,4-dioxan-2-ylmethoxy)-9-(6-propan-2-yloxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 71617560) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-ylmethoxy)-9-(6-propan-2-yloxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

• Compound Name: 2-(1,4-dioxan-2-ylmethoxy)-9-(6-propan-2-yloxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
• PubChem CID: 71617560
• Molecular Formula: C25H27N3O5
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.20
• IUPAC Name: 2-(1,4-dioxan-2-ylmethoxy)-9-(6-propan-2-yloxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
• SMILES: CC(C)Oc1ccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)cn1
• InChI: InChI=1S/C25H27N3O5/c1-16(2)33-23-6-4-19(13-26-23)17-3-5-21-18(11-17)7-8-28-22(21)12-24(27-25(28)29)32-15-20-14-30-9-10-31-20/h3-6,11-13,16,20H,7-10,14-15H2,1-2H3
• InChIKey: WDXDBZNLHDATCD-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 84.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	3.11
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-(6-propan-2-yloxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

The IUPAC name of 2-(1,4-dioxan-2-ylmethoxy)-9-(6-propan-2-yloxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 71617560) is 2-(1,4-dioxan-2-ylmethoxy)-9-(6-propan-2-yloxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

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

The canonical SMILES for 2-(1,4-dioxan-2-ylmethoxy)-9-(6-propan-2-yloxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is CC(C)Oc1ccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COCCO3)nc2=O)cn1.

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

The InChIKey is WDXDBZNLHDATCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-16(2)33-23-6-4-19(13-26-23)17-3-5-21-18(11-17)7-8-28-22(21)12-24(27-25(28)29)32-15-20-14-30-9-10-31-20/h3-6,11-13,16,20H,7-10,14-15H2,1-2H3.

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

2-(1,4-dioxan-2-ylmethoxy)-9-(6-propan-2-yloxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 449.51 g/mol, XLogP of 3.11, 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-(6-propan-2-yloxy-3-pyridinyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 71617560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).