2-[2-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione

C40H44N6O5 — CID 89343143

IUPAC2-[2-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1CCNCCCNCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O
InChIInChI=1S/C40H44N6O5/c47-37-29-9-4-7-27-33(43-19-2-1-3-20-43)13-11-31(35(27)29)39(49)45(37)21-17-41-15-6-16-42-18-22-46-38(48)30-10-5-8-28-34(44-23-25-51-26-24-44)14-12-32(36(28)30)40(46)50/h4-5,7-14,41-42H,1-3,6,15-26H2
InChIKeyNEQKPSXPQLGORE-UHFFFAOYSA-N
MW688.83 g/mol
LogP4.28
Rot. Bonds12

About 2-[2-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione

2-[2-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 89343143) has the molecular formula C40H44N6O5 and a molecular weight of 688.83 g/mol. Its IUPAC name is 2-[2-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID89343143
Molecular FormulaC40H44N6O5
Molecular Weight688.83 g/mol
Exact Mass688.34
IUPAC Name2-[2-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1CCNCCCNCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O
InChIInChI=1S/C40H44N6O5/c47-37-29-9-4-7-27-33(43-19-2-1-3-20-43)13-11-31(35(27)29)39(49)45(37)21-17-41-15-6-16-42-18-22-46-38(48)30-10-5-8-28-34(44-23-25-51-26-24-44)14-12-32(36(28)30)40(46)50/h4-5,7-14,41-42H,1-3,6,15-26H2
InChIKeyNEQKPSXPQLGORE-UHFFFAOYSA-N
XLogP4.28
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.83
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione 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 2-[2-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione (CID 89343143) is 2-[2-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1CCNCCCNCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O.
What is the InChIKey of 2-[2-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is NEQKPSXPQLGORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N6O5/c47-37-29-9-4-7-27-33(43-19-2-1-3-20-43)13-11-31(35(27)29)39(49)45(37)21-17-41-15-6-16-42-18-22-46-38(48)30-10-5-8-28-34(44-23-25-51-26-24-44)14-12-32(36(28)30)40(46)50/h4-5,7-14,41-42H,1-3,6,15-26H2.
What are the key properties of 2-[2-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
2-[2-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 688.83 g/mol, XLogP of 4.28, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 89343143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).