15-[2-(dimethylamino)ethyl]-10-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-5-methoxy-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione;hydrochloride

C39H41ClN6O6 — CID 45265862

About 15-[2-(dimethylamino)ethyl]-10-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-5-methoxy-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione;hydrochloride

15-[2-(dimethylamino)ethyl]-10-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-5-methoxy-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione;hydrochloride (PubChem CID 45265862) has the molecular formula C39H41ClN6O6 and a molecular weight of 725.25 g/mol. Its IUPAC name is 15-[2-(dimethylamino)ethyl]-10-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-5-methoxy-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione;hydrochloride.

Molecular Properties

• Compound Name: 15-[2-(dimethylamino)ethyl]-10-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-5-methoxy-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione;hydrochloride
• PubChem CID: 45265862
• Molecular Formula: C39H41ClN6O6
• Molecular Weight: 725.25 g/mol
• Exact Mass: 724.28
• IUPAC Name: 15-[2-(dimethylamino)ethyl]-10-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-5-methoxy-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione;hydrochloride
• SMILES: COc1ccc2c(c1)c(=O)c1c(NCCCN(C)CCCN3C(=O)c4cccc5cccc(c45)C3=O)ccc3c(=O)n(CCN(C)C)c(=O)n2c31.Cl
• InChI: InChI=1S/C39H40N6O6.ClH/c1-41(2)21-22-44-38(49)28-14-15-30(33-34(28)45(39(44)50)31-16-13-25(51-4)23-29(31)35(33)46)40-17-7-18-42(3)19-8-20-43-36(47)26-11-5-9-24-10-6-12-27(32(24)26)37(43)48;/h5-6,9-16,23,40H,7-8,17-22H2,1-4H3;1H
• InChIKey: CGSFALUXWRXMET-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 125.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.25
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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]-5-methoxy-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione;hydrochloride?

The IUPAC name of 15-[2-(dimethylamino)ethyl]-10-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-5-methoxy-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione;hydrochloride (CID 45265862) is 15-[2-(dimethylamino)ethyl]-10-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-5-methoxy-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione;hydrochloride.

What is the SMILES notation for 15-[2-(dimethylamino)ethyl]-10-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-5-methoxy-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione;hydrochloride?

The canonical SMILES for 15-[2-(dimethylamino)ethyl]-10-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-5-methoxy-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione;hydrochloride is COc1ccc2c(c1)c(=O)c1c(NCCCN(C)CCCN3C(=O)c4cccc5cccc(c45)C3=O)ccc3c(=O)n(CCN(C)C)c(=O)n2c31.Cl.

What is the InChIKey of 15-[2-(dimethylamino)ethyl]-10-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-5-methoxy-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione;hydrochloride?

The InChIKey is CGSFALUXWRXMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N6O6.ClH/c1-41(2)21-22-44-38(49)28-14-15-30(33-34(28)45(39(44)50)31-16-13-25(51-4)23-29(31)35(33)46)40-17-7-18-42(3)19-8-20-43-36(47)26-11-5-9-24-10-6-12-27(32(24)26)37(43)48;/h5-6,9-16,23,40H,7-8,17-22H2,1-4H3;1H.

What are the key properties of 15-[2-(dimethylamino)ethyl]-10-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-5-methoxy-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione;hydrochloride?

15-[2-(dimethylamino)ethyl]-10-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]propylamino]-5-methoxy-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione;hydrochloride has a molecular weight of 725.25 g/mol, XLogP of 4.13, 13 rotatable bonds, 1 hydrogen bond donors, and 11 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]-5-methoxy-1,15-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17)-hexaene-8,14,16-trione;hydrochloride is sourced from PubChem (CID 45265862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).