2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-[2-[(4E)-5-ethenyl-4-ethylidene-1,3-dioxoisoquinolin-2-yl]ethyl]amino]ethyl acetate;heptane

C44H56N4O6 — CID 143501150

About 2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-[2-[(4E)-5-ethenyl-4-ethylidene-1,3-dioxoisoquinolin-2-yl]ethyl]amino]ethyl acetate;heptane

2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-[2-[(4E)-5-ethenyl-4-ethylidene-1,3-dioxoisoquinolin-2-yl]ethyl]amino]ethyl acetate;heptane (PubChem CID 143501150) has the molecular formula C44H56N4O6 and a molecular weight of 736.95 g/mol. Its IUPAC name is 2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-[2-[(4E)-5-ethenyl-4-ethylidene-1,3-dioxoisoquinolin-2-yl]ethyl]amino]ethyl acetate;heptane.

Molecular Properties

• Compound Name: 2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-[2-[(4E)-5-ethenyl-4-ethylidene-1,3-dioxoisoquinolin-2-yl]ethyl]amino]ethyl acetate;heptane
• PubChem CID: 143501150
• Molecular Formula: C44H56N4O6
• Molecular Weight: 736.95 g/mol
• Exact Mass: 736.42
• IUPAC Name: 2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-[2-[(4E)-5-ethenyl-4-ethylidene-1,3-dioxoisoquinolin-2-yl]ethyl]amino]ethyl acetate;heptane
• SMILES: C=Cc1cccc2c1/C(=C\C)C(=O)N(CCN(CCCN(C)CCN1C(=O)c3cccc4cccc(c34)C1=O)CCOC(C)=O)C2=O.CCCCCCC
• InChI: InChI=1S/C37H40N4O6.C7H16/c1-5-26-11-7-14-29-32(26)28(6-2)34(43)41(35(29)44)22-20-39(23-24-47-25(3)42)18-10-17-38(4)19-21-40-36(45)30-15-8-12-27-13-9-16-31(33(27)30)37(40)46;1-3-5-7-6-4-2/h5-9,11-16H,1,10,17-24H2,2-4H3;3-7H2,1-2H3/b28-6+
• InChIKey: BEFFRZDSNOBHFS-FUVKFKNKSA-N
• XLogP: 7.33
• TPSA: 107.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.95
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-[2-[(4E)-5-ethenyl-4-ethylidene-1,3-dioxoisoquinolin-2-yl]ethyl]amino]ethyl acetate;heptane?

The IUPAC name of 2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-[2-[(4E)-5-ethenyl-4-ethylidene-1,3-dioxoisoquinolin-2-yl]ethyl]amino]ethyl acetate;heptane (CID 143501150) is 2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-[2-[(4E)-5-ethenyl-4-ethylidene-1,3-dioxoisoquinolin-2-yl]ethyl]amino]ethyl acetate;heptane.

What is the SMILES notation for 2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-[2-[(4E)-5-ethenyl-4-ethylidene-1,3-dioxoisoquinolin-2-yl]ethyl]amino]ethyl acetate;heptane?

The canonical SMILES for 2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-[2-[(4E)-5-ethenyl-4-ethylidene-1,3-dioxoisoquinolin-2-yl]ethyl]amino]ethyl acetate;heptane is C=Cc1cccc2c1/C(=C\C)C(=O)N(CCN(CCCN(C)CCN1C(=O)c3cccc4cccc(c34)C1=O)CCOC(C)=O)C2=O.CCCCCCC.

What is the InChIKey of 2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-[2-[(4E)-5-ethenyl-4-ethylidene-1,3-dioxoisoquinolin-2-yl]ethyl]amino]ethyl acetate;heptane?

The InChIKey is BEFFRZDSNOBHFS-FUVKFKNKSA-N. The full InChI is InChI=1S/C37H40N4O6.C7H16/c1-5-26-11-7-14-29-32(26)28(6-2)34(43)41(35(29)44)22-20-39(23-24-47-25(3)42)18-10-17-38(4)19-21-40-36(45)30-15-8-12-27-13-9-16-31(33(27)30)37(40)46;1-3-5-7-6-4-2/h5-9,11-16H,1,10,17-24H2,2-4H3;3-7H2,1-2H3/b28-6+;.

What are the key properties of 2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-[2-[(4E)-5-ethenyl-4-ethylidene-1,3-dioxoisoquinolin-2-yl]ethyl]amino]ethyl acetate;heptane?

2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-[2-[(4E)-5-ethenyl-4-ethylidene-1,3-dioxoisoquinolin-2-yl]ethyl]amino]ethyl acetate;heptane has a molecular weight of 736.95 g/mol, XLogP of 7.33, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-[2-[(4E)-5-ethenyl-4-ethylidene-1,3-dioxoisoquinolin-2-yl]ethyl]amino]ethyl acetate;heptane is sourced from PubChem (CID 143501150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).