15-[2-(dimethylamino)ethyl]-5-methoxy-10-[3-[methyl-[3-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]propylamino]-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

C39H40ClN7O8 — CID 45263447

About 15-[2-(dimethylamino)ethyl]-5-methoxy-10-[3-[methyl-[3-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]propylamino]-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]-5-methoxy-10-[3-[methyl-[3-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]propylamino]-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 45263447) has the molecular formula C39H40ClN7O8 and a molecular weight of 770.24 g/mol. Its IUPAC name is 15-[2-(dimethylamino)ethyl]-5-methoxy-10-[3-[methyl-[3-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]propylamino]-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]-5-methoxy-10-[3-[methyl-[3-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]propylamino]-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: 45263447
• Molecular Formula: C39H40ClN7O8
• Molecular Weight: 770.24 g/mol
• Exact Mass: 769.26
• IUPAC Name: 15-[2-(dimethylamino)ethyl]-5-methoxy-10-[3-[methyl-[3-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]propylamino]-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)c4cccc5cc([N+](=O)[O-])cc(c45)C3=O)ccc3c(=O)n(CCN(C)C)c(=O)n2c31.Cl
• InChI: InChI=1S/C39H39N7O8.ClH/c1-41(2)18-19-44-37(49)27-11-12-30(33-34(27)45(39(44)51)31-13-10-25(54-4)22-28(31)35(33)47)40-14-6-15-42(3)16-7-17-43-36(48)26-9-5-8-23-20-24(46(52)53)21-29(32(23)26)38(43)50;/h5,8-13,20-22,40H,6-7,14-19H2,1-4H3;1H
• InChIKey: GSKDMHWXMFZZIL-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 168.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.24
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-[2-(dimethylamino)ethyl]-5-methoxy-10-[3-[methyl-[3-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]propylamino]-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]-5-methoxy-10-[3-[methyl-[3-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]propylamino]-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 45263447) is 15-[2-(dimethylamino)ethyl]-5-methoxy-10-[3-[methyl-[3-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]propylamino]-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]-5-methoxy-10-[3-[methyl-[3-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]propylamino]-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]-5-methoxy-10-[3-[methyl-[3-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]propylamino]-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)c4cccc5cc([N+](=O)[O-])cc(c45)C3=O)ccc3c(=O)n(CCN(C)C)c(=O)n2c31.Cl.

What is the InChIKey of 15-[2-(dimethylamino)ethyl]-5-methoxy-10-[3-[methyl-[3-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]propylamino]-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 GSKDMHWXMFZZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N7O8.ClH/c1-41(2)18-19-44-37(49)27-11-12-30(33-34(27)45(39(44)51)31-13-10-25(54-4)22-28(31)35(33)47)40-14-6-15-42(3)16-7-17-43-36(48)26-9-5-8-23-20-24(46(52)53)21-29(32(23)26)38(43)50;/h5,8-13,20-22,40H,6-7,14-19H2,1-4H3;1H.

What are the key properties of 15-[2-(dimethylamino)ethyl]-5-methoxy-10-[3-[methyl-[3-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]propylamino]-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]-5-methoxy-10-[3-[methyl-[3-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]propylamino]-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 770.24 g/mol, XLogP of 4.04, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[2-(dimethylamino)ethyl]-5-methoxy-10-[3-[methyl-[3-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]propylamino]-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 45263447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).