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

C25H24N4O4 — CID 90242297

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

9-(3-amino-3-methylbut-1-ynyl)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 90242297) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 9-(3-amino-3-methylbut-1-ynyl)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

• Compound Name: 9-(3-amino-3-methylbut-1-ynyl)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
• PubChem CID: 90242297
• Molecular Formula: C25H24N4O4
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.18
• IUPAC Name: 9-(3-amino-3-methylbut-1-ynyl)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
• SMILES: CC(C)(N)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O
• InChI: InChI=1S/C25H24N4O4/c1-25(2,26)9-7-16-5-6-19-17(12-16)8-11-29-20(19)13-22(28-24(29)30)31-14-18-15-32-23-21(33-18)4-3-10-27-23/h3-6,10,12-13,18H,8,11,14-15,26H2,1-2H3
• InChIKey: YLBRYGQQVDOOSM-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(3-amino-3-methylbut-1-ynyl)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

The IUPAC name of 9-(3-amino-3-methylbut-1-ynyl)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 90242297) is 9-(3-amino-3-methylbut-1-ynyl)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

What is the SMILES notation for 9-(3-amino-3-methylbut-1-ynyl)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

The canonical SMILES for 9-(3-amino-3-methylbut-1-ynyl)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is CC(C)(N)C#Cc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O.

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

The InChIKey is YLBRYGQQVDOOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-25(2,26)9-7-16-5-6-19-17(12-16)8-11-29-20(19)13-22(28-24(29)30)31-14-18-15-32-23-21(33-18)4-3-10-27-23/h3-6,10,12-13,18H,8,11,14-15,26H2,1-2H3.

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

9-(3-amino-3-methylbut-1-ynyl)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 444.49 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-amino-3-methylbut-1-ynyl)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 90242297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).