2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-[(2Z)-2-(methylideneamino)penta-2,4-dienoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C27H25N3O5 — CID 144649141

About 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-[(2Z)-2-(methylideneamino)penta-2,4-dienoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-[(2Z)-2-(methylideneamino)penta-2,4-dienoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 144649141) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-[(2Z)-2-(methylideneamino)penta-2,4-dienoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

• Compound Name: 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-[(2Z)-2-(methylideneamino)penta-2,4-dienoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
• PubChem CID: 144649141
• Molecular Formula: C27H25N3O5
• Molecular Weight: 471.51 g/mol
• Exact Mass: 471.18
• IUPAC Name: 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-[(2Z)-2-(methylideneamino)penta-2,4-dienoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
• SMILES: C=C/C=C(/COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O)N=C
• InChI: InChI=1S/C27H25N3O5/c1-3-6-19(28-2)15-32-20-9-10-22-18(13-20)11-12-30-23(22)14-26(29-27(30)31)34-17-21-16-33-24-7-4-5-8-25(24)35-21/h3-10,13-14,21H,1-2,11-12,15-17H2/b19-6-
• InChIKey: QIGWHIPFXGQJEV-SWNXQHNESA-N
• XLogP: 3.83
• TPSA: 84.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.51
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-[(2Z)-2-(methylideneamino)penta-2,4-dienoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-[(2Z)-2-(methylideneamino)penta-2,4-dienoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 144649141) is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-[(2Z)-2-(methylideneamino)penta-2,4-dienoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-[(2Z)-2-(methylideneamino)penta-2,4-dienoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-[(2Z)-2-(methylideneamino)penta-2,4-dienoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is C=C/C=C(/COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O)N=C.

What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-[(2Z)-2-(methylideneamino)penta-2,4-dienoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

The InChIKey is QIGWHIPFXGQJEV-SWNXQHNESA-N. The full InChI is InChI=1S/C27H25N3O5/c1-3-6-19(28-2)15-32-20-9-10-22-18(13-20)11-12-30-23(22)14-26(29-27(30)31)34-17-21-16-33-24-7-4-5-8-25(24)35-21/h3-10,13-14,21H,1-2,11-12,15-17H2/b19-6-.

What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-[(2Z)-2-(methylideneamino)penta-2,4-dienoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-9-[(2Z)-2-(methylideneamino)penta-2,4-dienoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 471.51 g/mol, XLogP of 3.83, 8 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-benzodioxin-3-ylmethoxy)-9-[(2Z)-2-(methylideneamino)penta-2,4-dienoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 144649141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).