11-[2-[3-[2-(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;ethane

C38H38N4O4 — CID 143238310

About 11-[2-[3-[2-(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;ethane

11-[2-[3-[2-(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;ethane (PubChem CID 143238310) has the molecular formula C38H38N4O4 and a molecular weight of 614.75 g/mol. Its IUPAC name is 11-[2-[3-[2-(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;ethane.

Molecular Properties

• Compound Name: 11-[2-[3-[2-(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;ethane
• PubChem CID: 143238310
• Molecular Formula: C38H38N4O4
• Molecular Weight: 614.75 g/mol
• Exact Mass: 614.29
• IUPAC Name: 11-[2-[3-[2-(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;ethane
• SMILES: CC.CN(CCCNCCN1C(=O)c2cccc3cccc(c23)C1=O)CCN1C(=O)c2cccc3c2c(cc2ccccc23)C1=O
• InChI: InChI=1S/C36H32N4O4.C2H6/c1-38(18-7-16-37-17-19-39-33(41)27-13-4-9-23-10-5-14-28(31(23)27)34(39)42)20-21-40-35(43)29-15-6-12-26-25-11-3-2-8-24(25)22-30(32(26)29)36(40)44;1-2/h2-6,8-15,22,37H,7,16-21H2,1H3;1-2H3
• InChIKey: GFIHYPGTNFPSPR-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.75
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[2-[3-[2-(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;ethane?

The IUPAC name of 11-[2-[3-[2-(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;ethane (CID 143238310) is 11-[2-[3-[2-(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;ethane.

What is the SMILES notation for 11-[2-[3-[2-(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;ethane?

The canonical SMILES for 11-[2-[3-[2-(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;ethane is CC.CN(CCCNCCN1C(=O)c2cccc3cccc(c23)C1=O)CCN1C(=O)c2cccc3c2c(cc2ccccc23)C1=O.

What is the InChIKey of 11-[2-[3-[2-(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;ethane?

The InChIKey is GFIHYPGTNFPSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O4.C2H6/c1-38(18-7-16-37-17-19-39-33(41)27-13-4-9-23-10-5-14-28(31(23)27)34(39)42)20-21-40-35(43)29-15-6-12-26-25-11-3-2-8-24(25)22-30(32(26)29)36(40)44;1-2/h2-6,8-15,22,37H,7,16-21H2,1H3;1-2H3.

What are the key properties of 11-[2-[3-[2-(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;ethane?

11-[2-[3-[2-(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;ethane has a molecular weight of 614.75 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[2-[3-[2-(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;ethane is sourced from PubChem (CID 143238310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).