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

C38H32N6O4 — CID 88946139

About 11-[1-[1-[1-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]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-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]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 88946139) has the molecular formula C38H32N6O4 and a molecular weight of 636.71 g/mol. Its IUPAC name is 11-[1-[1-[1-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]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-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]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: 88946139
• Molecular Formula: C38H32N6O4
• Molecular Weight: 636.71 g/mol
• Exact Mass: 636.25
• IUPAC Name: 11-[1-[1-[1-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]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)c2cccc3c(-n4ccnc4)ccc(c23)C1=O)NC(C)N1C(=O)c2cccc3c2c(cc2ccccc23)C1=O
• InChI: InChI=1S/C38H32N6O4/c1-4-32(41-22(3)44-35(45)27-13-7-11-25-24-10-6-5-9-23(24)19-30(33(25)27)38(44)48)40-21(2)43-36(46)28-14-8-12-26-31(42-18-17-39-20-42)16-15-29(34(26)28)37(43)47/h5-22,32,40-41H,4H2,1-3H3
• InChIKey: DTOBFJAFRYHROY-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 116.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.71
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]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-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-10,12-dione (CID 88946139) is 11-[1-[1-[1-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]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-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]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-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]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)c2cccc3c(-n4ccnc4)ccc(c23)C1=O)NC(C)N1C(=O)c2cccc3c2c(cc2ccccc23)C1=O.

What is the InChIKey of 11-[1-[1-[1-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]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 DTOBFJAFRYHROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N6O4/c1-4-32(41-22(3)44-35(45)27-13-7-11-25-24-10-6-5-9-23(24)19-30(33(25)27)38(44)48)40-21(2)43-36(46)28-14-8-12-26-31(42-18-17-39-20-42)16-15-29(34(26)28)37(43)47/h5-22,32,40-41H,4H2,1-3H3.

What are the key properties of 11-[1-[1-[1-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]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-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]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 636.71 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[1-[1-[1-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]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 88946139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).