6-bromo-2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]benzo[de]isoquinoline-1,3-dione

C27H23BrClN3O2 — CID 155520429

About 6-bromo-2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]benzo[de]isoquinoline-1,3-dione

6-bromo-2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 155520429) has the molecular formula C27H23BrClN3O2 and a molecular weight of 536.86 g/mol. Its IUPAC name is 6-bromo-2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 6-bromo-2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 155520429
• Molecular Formula: C27H23BrClN3O2
• Molecular Weight: 536.86 g/mol
• Exact Mass: 535.07
• IUPAC Name: 6-bromo-2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]benzo[de]isoquinoline-1,3-dione
• SMILES: O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCCCCNc1ccnc2cc(Cl)ccc12
• InChI: InChI=1S/C27H23BrClN3O2/c28-22-11-10-21-25-18(22)6-5-7-20(25)26(33)32(27(21)34)15-4-2-1-3-13-30-23-12-14-31-24-16-17(29)8-9-19(23)24/h5-12,14,16H,1-4,13,15H2,(H,30,31)
• InChIKey: UZWDWOJWGHWTCZ-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.86
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 6-bromo-2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]benzo[de]isoquinoline-1,3-dione (CID 155520429) is 6-bromo-2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 6-bromo-2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 6-bromo-2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCCCCNc1ccnc2cc(Cl)ccc12.

What is the InChIKey of 6-bromo-2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is UZWDWOJWGHWTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrClN3O2/c28-22-11-10-21-25-18(22)6-5-7-20(25)26(33)32(27(21)34)15-4-2-1-3-13-30-23-12-14-31-24-16-17(29)8-9-19(23)24/h5-12,14,16H,1-4,13,15H2,(H,30,31).

What are the key properties of 6-bromo-2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]benzo[de]isoquinoline-1,3-dione?

6-bromo-2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 536.86 g/mol, XLogP of 7.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 155520429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).