2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl]amino]ethyl acetate

C36H36N4O6 — CID 143238185

About 2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl]amino]ethyl acetate

2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl]amino]ethyl acetate (PubChem CID 143238185) has the molecular formula C36H36N4O6 and a molecular weight of 620.71 g/mol. Its IUPAC name is 2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl]amino]ethyl acetate.

Molecular Properties

• Compound Name: 2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl]amino]ethyl acetate
• PubChem CID: 143238185
• Molecular Formula: C36H36N4O6
• Molecular Weight: 620.71 g/mol
• Exact Mass: 620.26
• IUPAC Name: 2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl]amino]ethyl acetate
• SMILES: CC(=O)OCCN(CCCN(C)CCN1C(=O)c2cccc3cccc(c23)C1=O)CCN1C(=O)c2cccc3cccc(c23)C1=O
• InChI: InChI=1S/C36H36N4O6/c1-24(41)46-23-22-38(19-21-40-35(44)29-14-5-10-26-11-6-15-30(32(26)29)36(40)45)17-7-16-37(2)18-20-39-33(42)27-12-3-8-25-9-4-13-28(31(25)27)34(39)43/h3-6,8-15H,7,16-23H2,1-2H3
• InChIKey: SXANIKJOBGJAGF-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 107.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.71
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl]amino]ethyl acetate?

The IUPAC name of 2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl]amino]ethyl acetate (CID 143238185) is 2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl]amino]ethyl acetate.

What is the SMILES notation for 2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl]amino]ethyl acetate?

The canonical SMILES for 2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl]amino]ethyl acetate is CC(=O)OCCN(CCCN(C)CCN1C(=O)c2cccc3cccc(c23)C1=O)CCN1C(=O)c2cccc3cccc(c23)C1=O.

What is the InChIKey of 2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl]amino]ethyl acetate?

The InChIKey is SXANIKJOBGJAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O6/c1-24(41)46-23-22-38(19-21-40-35(44)29-14-5-10-26-11-6-15-30(32(26)29)36(40)45)17-7-16-37(2)18-20-39-33(42)27-12-3-8-25-9-4-13-28(31(25)27)34(39)43/h3-6,8-15H,7,16-23H2,1-2H3.

What are the key properties of 2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl]amino]ethyl acetate?

2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl]amino]ethyl acetate has a molecular weight of 620.71 g/mol, XLogP of 4.07, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl]amino]ethyl acetate is sourced from PubChem (CID 143238185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).