N'-[2-[6-(2,3-dihydro-1,4-oxazin-4-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]propanediamide

C39H36N6O8 — CID 143501168

About N'-[2-[6-(2,3-dihydro-1,4-oxazin-4-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]propanediamide

N'-[2-[6-(2,3-dihydro-1,4-oxazin-4-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]propanediamide (PubChem CID 143501168) has the molecular formula C39H36N6O8 and a molecular weight of 716.75 g/mol. Its IUPAC name is N'-[2-[6-(2,3-dihydro-1,4-oxazin-4-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]propanediamide.

Molecular Properties

• Compound Name: N'-[2-[6-(2,3-dihydro-1,4-oxazin-4-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]propanediamide
• PubChem CID: 143501168
• Molecular Formula: C39H36N6O8
• Molecular Weight: 716.75 g/mol
• Exact Mass: 716.26
• IUPAC Name: N'-[2-[6-(2,3-dihydro-1,4-oxazin-4-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]propanediamide
• SMILES: O=C(CC(=O)NCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)NCCN1C(=O)c2cccc3c(N4C=COCC4)ccc(c23)C1=O
• InChI: InChI=1S/C39H36N6O8/c46-32(40-11-13-44-36(48)26-5-1-3-24-30(42-15-19-52-20-16-42)9-7-28(34(24)26)38(44)50)23-33(47)41-12-14-45-37(49)27-6-2-4-25-31(43-17-21-53-22-18-43)10-8-29(35(25)27)39(45)51/h1-10,15,19H,11-14,16-18,20-23H2,(H,40,46)(H,41,47)
• InChIKey: HWRWUPORGJYKHJ-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 157.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.75
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-[6-(2,3-dihydro-1,4-oxazin-4-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]propanediamide?

The IUPAC name of N'-[2-[6-(2,3-dihydro-1,4-oxazin-4-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]propanediamide (CID 143501168) is N'-[2-[6-(2,3-dihydro-1,4-oxazin-4-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]propanediamide.

What is the SMILES notation for N'-[2-[6-(2,3-dihydro-1,4-oxazin-4-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]propanediamide?

The canonical SMILES for N'-[2-[6-(2,3-dihydro-1,4-oxazin-4-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]propanediamide is O=C(CC(=O)NCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)NCCN1C(=O)c2cccc3c(N4C=COCC4)ccc(c23)C1=O.

What is the InChIKey of N'-[2-[6-(2,3-dihydro-1,4-oxazin-4-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]propanediamide?

The InChIKey is HWRWUPORGJYKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N6O8/c46-32(40-11-13-44-36(48)26-5-1-3-24-30(42-15-19-52-20-16-42)9-7-28(34(24)26)38(44)50)23-33(47)41-12-14-45-37(49)27-6-2-4-25-31(43-17-21-53-22-18-43)10-8-29(35(25)27)39(45)51/h1-10,15,19H,11-14,16-18,20-23H2,(H,40,46)(H,41,47).

What are the key properties of N'-[2-[6-(2,3-dihydro-1,4-oxazin-4-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]propanediamide?

N'-[2-[6-(2,3-dihydro-1,4-oxazin-4-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]propanediamide has a molecular weight of 716.75 g/mol, XLogP of 2.65, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[6-(2,3-dihydro-1,4-oxazin-4-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]propanediamide is sourced from PubChem (CID 143501168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).