N-[3-[6-[2-[6-(2-aminoethylamino)hexylamino]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl]-2-methylprop-2-enamide

C29H42N6O3 — CID 23521214

About N-[3-[6-[2-[6-(2-aminoethylamino)hexylamino]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl]-2-methylprop-2-enamide

N-[3-[6-[2-[6-(2-aminoethylamino)hexylamino]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl]-2-methylprop-2-enamide (PubChem CID 23521214) has the molecular formula C29H42N6O3 and a molecular weight of 522.69 g/mol. Its IUPAC name is N-[3-[6-[2-[6-(2-aminoethylamino)hexylamino]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[6-[2-[6-(2-aminoethylamino)hexylamino]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl]-2-methylprop-2-enamide
• PubChem CID: 23521214
• Molecular Formula: C29H42N6O3
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.33
• IUPAC Name: N-[3-[6-[2-[6-(2-aminoethylamino)hexylamino]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)NCCCN1C(=O)c2cccc3c(NCCNCCCCCCNCCN)ccc(c23)C1=O
• InChI: InChI=1S/C29H42N6O3/c1-21(2)27(36)34-16-8-20-35-28(37)23-10-7-9-22-25(12-11-24(26(22)23)29(35)38)33-19-18-32-15-6-4-3-5-14-31-17-13-30/h7,9-12,31-33H,1,3-6,8,13-20,30H2,2H3,(H,34,36)
• InChIKey: UMCIQMTWSHRHFX-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 128.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[2-[6-(2-aminoethylamino)hexylamino]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl]-2-methylprop-2-enamide?

The IUPAC name of N-[3-[6-[2-[6-(2-aminoethylamino)hexylamino]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl]-2-methylprop-2-enamide (CID 23521214) is N-[3-[6-[2-[6-(2-aminoethylamino)hexylamino]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[3-[6-[2-[6-(2-aminoethylamino)hexylamino]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[3-[6-[2-[6-(2-aminoethylamino)hexylamino]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCCCN1C(=O)c2cccc3c(NCCNCCCCCCNCCN)ccc(c23)C1=O.

What is the InChIKey of N-[3-[6-[2-[6-(2-aminoethylamino)hexylamino]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl]-2-methylprop-2-enamide?

The InChIKey is UMCIQMTWSHRHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N6O3/c1-21(2)27(36)34-16-8-20-35-28(37)23-10-7-9-22-25(12-11-24(26(22)23)29(35)38)33-19-18-32-15-6-4-3-5-14-31-17-13-30/h7,9-12,31-33H,1,3-6,8,13-20,30H2,2H3,(H,34,36).

What are the key properties of N-[3-[6-[2-[6-(2-aminoethylamino)hexylamino]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl]-2-methylprop-2-enamide?

N-[3-[6-[2-[6-(2-aminoethylamino)hexylamino]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl]-2-methylprop-2-enamide has a molecular weight of 522.69 g/mol, XLogP of 2.63, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[2-[6-(2-aminoethylamino)hexylamino]ethylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]propyl]-2-methylprop-2-enamide is sourced from PubChem (CID 23521214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).