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

C30H25N3O4 — CID 149277733

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

2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(4-phenylbut-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 149277733) has the molecular formula C30H25N3O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(4-phenylbut-1-ynyl)-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-(4-phenylbut-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
• PubChem CID: 149277733
• Molecular Formula: C30H25N3O4
• Molecular Weight: 491.55 g/mol
• Exact Mass: 491.18
• IUPAC Name: 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(4-phenylbut-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
• SMILES: O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(C#CCCc3ccccc3)ccc1-2
• InChI: InChI=1S/C30H25N3O4/c34-30-32-28(35-19-24-20-36-29-27(37-24)11-6-15-31-29)18-26-25-13-12-22(17-23(25)14-16-33(26)30)10-5-4-9-21-7-2-1-3-8-21/h1-3,6-8,11-13,15,17-18,24H,4,9,14,16,19-20H2
• InChIKey: XSIQJTCMSMPZKT-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 75.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.55
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', '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-(4-phenylbut-1-ynyl)-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-(4-phenylbut-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 149277733) is 2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(4-phenylbut-1-ynyl)-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-(4-phenylbut-1-ynyl)-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-(4-phenylbut-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is O=c1nc(OCC2COc3ncccc3O2)cc2n1CCc1cc(C#CCCc3ccccc3)ccc1-2.

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

The InChIKey is XSIQJTCMSMPZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O4/c34-30-32-28(35-19-24-20-36-29-27(37-24)11-6-15-31-29)18-26-25-13-12-22(17-23(25)14-16-33(26)30)10-5-4-9-21-7-2-1-3-8-21/h1-3,6-8,11-13,15,17-18,24H,4,9,14,16,19-20H2.

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

2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-9-(4-phenylbut-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 491.55 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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-(4-phenylbut-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 149277733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).