11-[1-[1-[1-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl-methylamino]ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione

C36H32N4O4 — CID 88946185

About 11-[1-[1-[1-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl-methylamino]ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione

11-[1-[1-[1-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl-methylamino]ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione (PubChem CID 88946185) has the molecular formula C36H32N4O4 and a molecular weight of 584.68 g/mol. Its IUPAC name is 11-[1-[1-[1-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl-methylamino]ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione.

Molecular Properties

• Compound Name: 11-[1-[1-[1-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl-methylamino]ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione
• PubChem CID: 88946185
• Molecular Formula: C36H32N4O4
• Molecular Weight: 584.68 g/mol
• Exact Mass: 584.24
• IUPAC Name: 11-[1-[1-[1-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl-methylamino]ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione
• SMILES: CCC(NC(C)N1C(=O)c2cccc3cccc(c23)C1=O)N(C)C(C)N1C(=O)c2cccc3c2c(cc2ccccc23)C1=O
• InChI: InChI=1S/C36H32N4O4/c1-5-30(37-20(2)39-33(41)26-16-8-12-22-13-9-17-27(31(22)26)34(39)42)38(4)21(3)40-35(43)28-18-10-15-25-24-14-7-6-11-23(24)19-29(32(25)28)36(40)44/h6-21,30,37H,5H2,1-4H3
• InChIKey: IIIIRGDQIFEYJY-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.68
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[1-[1-[1-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl-methylamino]ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione?

The IUPAC name of 11-[1-[1-[1-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl-methylamino]ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione (CID 88946185) is 11-[1-[1-[1-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl-methylamino]ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione.

What is the SMILES notation for 11-[1-[1-[1-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl-methylamino]ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione?

The canonical SMILES for 11-[1-[1-[1-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl-methylamino]ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione is CCC(NC(C)N1C(=O)c2cccc3cccc(c23)C1=O)N(C)C(C)N1C(=O)c2cccc3c2c(cc2ccccc23)C1=O.

What is the InChIKey of 11-[1-[1-[1-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl-methylamino]ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione?

The InChIKey is IIIIRGDQIFEYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O4/c1-5-30(37-20(2)39-33(41)26-16-8-12-22-13-9-17-27(31(22)26)34(39)42)38(4)21(3)40-35(43)28-18-10-15-25-24-14-7-6-11-23(24)19-29(32(25)28)36(40)44/h6-21,30,37H,5H2,1-4H3.

What are the key properties of 11-[1-[1-[1-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl-methylamino]ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione?

11-[1-[1-[1-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl-methylamino]ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione has a molecular weight of 584.68 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[1-[1-[1-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl-methylamino]ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione is sourced from PubChem (CID 88946185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).