3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 3,5-dinitrobenzoate

C26H22N4O9 — CID 6737605

About 3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 3,5-dinitrobenzoate

3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 3,5-dinitrobenzoate (PubChem CID 6737605) has the molecular formula C26H22N4O9 and a molecular weight of 534.48 g/mol. Its IUPAC name is 3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 3,5-dinitrobenzoate.

Molecular Properties

• Compound Name: 3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 3,5-dinitrobenzoate
• PubChem CID: 6737605
• Molecular Formula: C26H22N4O9
• Molecular Weight: 534.48 g/mol
• Exact Mass: 534.14
• IUPAC Name: 3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 3,5-dinitrobenzoate
• SMILES: O=C(OCCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H22N4O9/c31-24-20-4-1-3-19-22(27-8-11-38-12-9-27)6-5-21(23(19)20)25(32)28(24)7-2-10-39-26(33)16-13-17(29(34)35)15-18(14-16)30(36)37/h1,3-6,13-15H,2,7-12H2
• InChIKey: YHCCFYXJUABXJD-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 162.43 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.48
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 3,5-dinitrobenzoate?

The IUPAC name of 3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 3,5-dinitrobenzoate (CID 6737605) is 3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 3,5-dinitrobenzoate.

What is the SMILES notation for 3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 3,5-dinitrobenzoate?

The canonical SMILES for 3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 3,5-dinitrobenzoate is O=C(OCCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.

What is the InChIKey of 3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 3,5-dinitrobenzoate?

The InChIKey is YHCCFYXJUABXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O9/c31-24-20-4-1-3-19-22(27-8-11-38-12-9-27)6-5-21(23(19)20)25(32)28(24)7-2-10-39-26(33)16-13-17(29(34)35)15-18(14-16)30(36)37/h1,3-6,13-15H,2,7-12H2.

What are the key properties of 3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 3,5-dinitrobenzoate?

3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 3,5-dinitrobenzoate has a molecular weight of 534.48 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 3,5-dinitrobenzoate is sourced from PubChem (CID 6737605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).