6-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]hexanamide

C24H28Cl2N4O4 — CID 171351791

About 6-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]hexanamide

6-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]hexanamide (PubChem CID 171351791) has the molecular formula C24H28Cl2N4O4 and a molecular weight of 507.42 g/mol. Its IUPAC name is 6-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]hexanamide.

Molecular Properties

• Compound Name: 6-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]hexanamide
• PubChem CID: 171351791
• Molecular Formula: C24H28Cl2N4O4
• Molecular Weight: 507.42 g/mol
• Exact Mass: 506.15
• IUPAC Name: 6-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]hexanamide
• SMILES: CN(C)CCN1C(=O)c2cccc3cc(NC(=O)CCCCCNC(=O)C(Cl)Cl)cc(c23)C1=O
• InChI: InChI=1S/C24H28Cl2N4O4/c1-29(2)11-12-30-23(33)17-8-6-7-15-13-16(14-18(20(15)17)24(30)34)28-19(31)9-4-3-5-10-27-22(32)21(25)26/h6-8,13-14,21H,3-5,9-12H2,1-2H3,(H,27,32)(H,28,31)
• InChIKey: CXECXAYMBHBPNT-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.42
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]hexanamide?

The IUPAC name of 6-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]hexanamide (CID 171351791) is 6-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]hexanamide.

What is the SMILES notation for 6-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]hexanamide?

The canonical SMILES for 6-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]hexanamide is CN(C)CCN1C(=O)c2cccc3cc(NC(=O)CCCCCNC(=O)C(Cl)Cl)cc(c23)C1=O.

What is the InChIKey of 6-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]hexanamide?

The InChIKey is CXECXAYMBHBPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N4O4/c1-29(2)11-12-30-23(33)17-8-6-7-15-13-16(14-18(20(15)17)24(30)34)28-19(31)9-4-3-5-10-27-22(32)21(25)26/h6-8,13-14,21H,3-5,9-12H2,1-2H3,(H,27,32)(H,28,31).

What are the key properties of 6-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]hexanamide?

6-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]hexanamide has a molecular weight of 507.42 g/mol, XLogP of 3.42, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2,2-dichloroacetyl)amino]-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]hexanamide is sourced from PubChem (CID 171351791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).