4-[[6-[2-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]-N-methylbenzamide

C40H46N4O8 — CID 139212790

About 4-[[6-[2-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]-N-methylbenzamide

4-[[6-[2-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]-N-methylbenzamide (PubChem CID 139212790) has the molecular formula C40H46N4O8 and a molecular weight of 710.83 g/mol. Its IUPAC name is 4-[[6-[2-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[[6-[2-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]-N-methylbenzamide
• PubChem CID: 139212790
• Molecular Formula: C40H46N4O8
• Molecular Weight: 710.83 g/mol
• Exact Mass: 710.33
• IUPAC Name: 4-[[6-[2-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(CN2C(=O)c3cccc4c(NCCc5ccc(N6CCOCCOCCOCCOCC6)c(OC)c5)ccc(c34)C2=O)cc1
• InChI: InChI=1S/C40H46N4O8/c1-41-38(45)30-9-6-29(7-10-30)27-44-39(46)32-5-3-4-31-34(12-11-33(37(31)32)40(44)47)42-15-14-28-8-13-35(36(26-28)48-2)43-16-18-49-20-22-51-24-25-52-23-21-50-19-17-43/h3-13,26,42H,14-25,27H2,1-2H3,(H,41,45)
• InChIKey: XYDIKSPGBOHVHH-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 127.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.83
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]-N-methylbenzamide?

The IUPAC name of 4-[[6-[2-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]-N-methylbenzamide (CID 139212790) is 4-[[6-[2-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]-N-methylbenzamide.

What is the SMILES notation for 4-[[6-[2-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]-N-methylbenzamide?

The canonical SMILES for 4-[[6-[2-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN2C(=O)c3cccc4c(NCCc5ccc(N6CCOCCOCCOCCOCC6)c(OC)c5)ccc(c34)C2=O)cc1.

What is the InChIKey of 4-[[6-[2-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]-N-methylbenzamide?

The InChIKey is XYDIKSPGBOHVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N4O8/c1-41-38(45)30-9-6-29(7-10-30)27-44-39(46)32-5-3-4-31-34(12-11-33(37(31)32)40(44)47)42-15-14-28-8-13-35(36(26-28)48-2)43-16-18-49-20-22-51-24-25-52-23-21-50-19-17-43/h3-13,26,42H,14-25,27H2,1-2H3,(H,41,45).

What are the key properties of 4-[[6-[2-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]-N-methylbenzamide?

4-[[6-[2-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]-N-methylbenzamide has a molecular weight of 710.83 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[2-[3-methoxy-4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 139212790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).