15-[2-(dimethylamino)ethyl]-10-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-8,14,16-trione;dihydrochloride

C38H40Cl2N6O5 — CID 11994159

About 15-[2-(dimethylamino)ethyl]-10-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-8,14,16-trione;dihydrochloride

15-[2-(dimethylamino)ethyl]-10-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-8,14,16-trione;dihydrochloride (PubChem CID 11994159) has the molecular formula C38H40Cl2N6O5 and a molecular weight of 731.68 g/mol. Its IUPAC name is 15-[2-(dimethylamino)ethyl]-10-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-8,14,16-trione;dihydrochloride.

Molecular Properties

• Compound Name: 15-[2-(dimethylamino)ethyl]-10-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-8,14,16-trione;dihydrochloride
• PubChem CID: 11994159
• Molecular Formula: C38H40Cl2N6O5
• Molecular Weight: 731.68 g/mol
• Exact Mass: 730.24
• IUPAC Name: 15-[2-(dimethylamino)ethyl]-10-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-8,14,16-trione;dihydrochloride
• SMILES: CN(C)CCn1c(=O)c2ccc(NCCCN(C)CCCN3C(=O)c4cccc5cccc(c45)C3=O)c3c(=O)c4ccccc4n(c1=O)c23.Cl.Cl
• InChI: InChI=1S/C38H38N6O5.2ClH/c1-40(2)22-23-43-37(48)28-16-17-29(32-33(28)44(38(43)49)30-15-5-4-12-25(30)34(32)45)39-18-8-19-41(3)20-9-21-42-35(46)26-13-6-10-24-11-7-14-27(31(24)26)36(42)47;;/h4-7,10-17,39H,8-9,18-23H2,1-3H3;2*1H
• InChIKey: FSDFUTCQURTDKV-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 116.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.68
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-[2-(dimethylamino)ethyl]-10-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-8,14,16-trione;dihydrochloride?

The IUPAC name of 15-[2-(dimethylamino)ethyl]-10-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-8,14,16-trione;dihydrochloride (CID 11994159) is 15-[2-(dimethylamino)ethyl]-10-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-8,14,16-trione;dihydrochloride.

What is the SMILES notation for 15-[2-(dimethylamino)ethyl]-10-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-8,14,16-trione;dihydrochloride?

The canonical SMILES for 15-[2-(dimethylamino)ethyl]-10-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-8,14,16-trione;dihydrochloride is CN(C)CCn1c(=O)c2ccc(NCCCN(C)CCCN3C(=O)c4cccc5cccc(c45)C3=O)c3c(=O)c4ccccc4n(c1=O)c23.Cl.Cl.

What is the InChIKey of 15-[2-(dimethylamino)ethyl]-10-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-8,14,16-trione;dihydrochloride?

The InChIKey is FSDFUTCQURTDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N6O5.2ClH/c1-40(2)22-23-43-37(48)28-16-17-29(32-33(28)44(38(43)49)30-15-5-4-12-25(30)34(32)45)39-18-8-19-41(3)20-9-21-42-35(46)26-13-6-10-24-11-7-14-27(31(24)26)36(42)47;;/h4-7,10-17,39H,8-9,18-23H2,1-3H3;2*1H.

What are the key properties of 15-[2-(dimethylamino)ethyl]-10-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-8,14,16-trione;dihydrochloride?

15-[2-(dimethylamino)ethyl]-10-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-8,14,16-trione;dihydrochloride has a molecular weight of 731.68 g/mol, XLogP of 4.54, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[2-(dimethylamino)ethyl]-10-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-8,14,16-trione;dihydrochloride is sourced from PubChem (CID 11994159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).