15-[3-(dimethylamino)propyl]-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

C39H40N6O5 — CID 11994296

IUPAC15-[3-(dimethylamino)propyl]-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
SMILESCN(C)CCCn1c(=O)c2ccc(NCCCN(C)CCCN3C(=O)c4cccc5cccc(c45)C3=O)c3c(=O)c4ccccc4n(c1=O)c23
InChIInChI=1S/C39H40N6O5/c1-41(2)20-9-24-44-38(49)29-17-18-30(33-34(29)45(39(44)50)31-16-5-4-13-26(31)35(33)46)40-19-8-21-42(3)22-10-23-43-36(47)27-14-6-11-25-12-7-15-28(32(25)27)37(43)48/h4-7,11-18,40H,8-10,19-24H2,1-3H3
InChIKeyRXCYGKGPMYQOSO-UHFFFAOYSA-N
MW672.79 g/mol
LogP4.09
Rot. Bonds13

About 15-[3-(dimethylamino)propyl]-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

15-[3-(dimethylamino)propyl]-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 (PubChem CID 11994296) has the molecular formula C39H40N6O5 and a molecular weight of 672.79 g/mol. Its IUPAC name is 15-[3-(dimethylamino)propyl]-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.

Molecular Properties

Compound Name15-[3-(dimethylamino)propyl]-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
PubChem CID11994296
Molecular FormulaC39H40N6O5
Molecular Weight672.79 g/mol
Exact Mass672.31
IUPAC Name15-[3-(dimethylamino)propyl]-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
SMILESCN(C)CCCn1c(=O)c2ccc(NCCCN(C)CCCN3C(=O)c4cccc5cccc(c45)C3=O)c3c(=O)c4ccccc4n(c1=O)c23
InChIInChI=1S/C39H40N6O5/c1-41(2)20-9-24-44-38(49)29-17-18-30(33-34(29)45(39(44)50)31-16-5-4-13-26(31)35(33)46)40-19-8-21-42(3)22-10-23-43-36(47)27-14-6-11-25-12-7-15-28(32(25)27)37(43)48/h4-7,11-18,40H,8-10,19-24H2,1-3H3
InChIKeyRXCYGKGPMYQOSO-UHFFFAOYSA-N
XLogP4.09
TPSA116.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.79
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

Analyze 15-[3-(dimethylamino)propyl]-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 15-[3-(dimethylamino)propyl]-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?
The IUPAC name of 15-[3-(dimethylamino)propyl]-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 (CID 11994296) is 15-[3-(dimethylamino)propyl]-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.
What is the SMILES notation for 15-[3-(dimethylamino)propyl]-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?
The canonical SMILES for 15-[3-(dimethylamino)propyl]-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 is CN(C)CCCn1c(=O)c2ccc(NCCCN(C)CCCN3C(=O)c4cccc5cccc(c45)C3=O)c3c(=O)c4ccccc4n(c1=O)c23.
What is the InChIKey of 15-[3-(dimethylamino)propyl]-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?
The InChIKey is RXCYGKGPMYQOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N6O5/c1-41(2)20-9-24-44-38(49)29-17-18-30(33-34(29)45(39(44)50)31-16-5-4-13-26(31)35(33)46)40-19-8-21-42(3)22-10-23-43-36(47)27-14-6-11-25-12-7-15-28(32(25)27)37(43)48/h4-7,11-18,40H,8-10,19-24H2,1-3H3.
What are the key properties of 15-[3-(dimethylamino)propyl]-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?
15-[3-(dimethylamino)propyl]-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 has a molecular weight of 672.79 g/mol, XLogP of 4.09, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[3-(dimethylamino)propyl]-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 is sourced from PubChem (CID 11994296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).