2-[3-[8-[3-[(4E)-5-methyl-1,3-dioxo-4-prop-2-enylideneisoquinolin-2-yl]propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione

C39H46N4O4 — CID 89299897

About 2-[3-[8-[3-[(4E)-5-methyl-1,3-dioxo-4-prop-2-enylideneisoquinolin-2-yl]propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione

2-[3-[8-[3-[(4E)-5-methyl-1,3-dioxo-4-prop-2-enylideneisoquinolin-2-yl]propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 89299897) has the molecular formula C39H46N4O4 and a molecular weight of 634.82 g/mol. Its IUPAC name is 2-[3-[8-[3-[(4E)-5-methyl-1,3-dioxo-4-prop-2-enylideneisoquinolin-2-yl]propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[8-[3-[(4E)-5-methyl-1,3-dioxo-4-prop-2-enylideneisoquinolin-2-yl]propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 89299897
• Molecular Formula: C39H46N4O4
• Molecular Weight: 634.82 g/mol
• Exact Mass: 634.35
• IUPAC Name: 2-[3-[8-[3-[(4E)-5-methyl-1,3-dioxo-4-prop-2-enylideneisoquinolin-2-yl]propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione
• SMILES: C=C/C=C1/C(=O)N(CCCNCCCCCCCCNCCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2cccc(C)c21
• InChI: InChI=1S/C39H46N4O4/c1-3-15-30-34-28(2)16-10-19-31(34)37(45)42(36(30)44)26-13-24-40-22-8-6-4-5-7-9-23-41-25-14-27-43-38(46)32-20-11-17-29-18-12-21-33(35(29)32)39(43)47/h3,10-12,15-21,40-41H,1,4-9,13-14,22-27H2,2H3/b30-15+
• InChIKey: JEWIRIMYZPKYKF-FJEPWZHXSA-N
• XLogP: 6.30
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.82
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[8-[3-[(4E)-5-methyl-1,3-dioxo-4-prop-2-enylideneisoquinolin-2-yl]propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[3-[8-[3-[(4E)-5-methyl-1,3-dioxo-4-prop-2-enylideneisoquinolin-2-yl]propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione (CID 89299897) is 2-[3-[8-[3-[(4E)-5-methyl-1,3-dioxo-4-prop-2-enylideneisoquinolin-2-yl]propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[3-[8-[3-[(4E)-5-methyl-1,3-dioxo-4-prop-2-enylideneisoquinolin-2-yl]propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[3-[8-[3-[(4E)-5-methyl-1,3-dioxo-4-prop-2-enylideneisoquinolin-2-yl]propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione is C=C/C=C1/C(=O)N(CCCNCCCCCCCCNCCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2cccc(C)c21.

What is the InChIKey of 2-[3-[8-[3-[(4E)-5-methyl-1,3-dioxo-4-prop-2-enylideneisoquinolin-2-yl]propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is JEWIRIMYZPKYKF-FJEPWZHXSA-N. The full InChI is InChI=1S/C39H46N4O4/c1-3-15-30-34-28(2)16-10-19-31(34)37(45)42(36(30)44)26-13-24-40-22-8-6-4-5-7-9-23-41-25-14-27-43-38(46)32-20-11-17-29-18-12-21-33(35(29)32)39(43)47/h3,10-12,15-21,40-41H,1,4-9,13-14,22-27H2,2H3/b30-15+.

What are the key properties of 2-[3-[8-[3-[(4E)-5-methyl-1,3-dioxo-4-prop-2-enylideneisoquinolin-2-yl]propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione?

2-[3-[8-[3-[(4E)-5-methyl-1,3-dioxo-4-prop-2-enylideneisoquinolin-2-yl]propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 634.82 g/mol, XLogP of 6.30, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[8-[3-[(4E)-5-methyl-1,3-dioxo-4-prop-2-enylideneisoquinolin-2-yl]propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 89299897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).