2-[2-[4-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

C29H24BrN3O6 — CID 25252556

About 2-[2-[4-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-[4-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 25252556) has the molecular formula C29H24BrN3O6 and a molecular weight of 590.43 g/mol. Its IUPAC name is 2-[2-[4-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[4-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 25252556
• Molecular Formula: C29H24BrN3O6
• Molecular Weight: 590.43 g/mol
• Exact Mass: 589.08
• IUPAC Name: 2-[2-[4-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
• SMILES: COc1cc(Br)cc2cc(C(=O)N3CCN(CCN4C(=O)c5cccc6cccc(c56)C4=O)CC3)c(=O)oc12
• InChI: InChI=1S/C29H24BrN3O6/c1-38-23-16-19(30)14-18-15-22(29(37)39-25(18)23)26(34)32-11-8-31(9-12-32)10-13-33-27(35)20-6-2-4-17-5-3-7-21(24(17)20)28(33)36/h2-7,14-16H,8-13H2,1H3
• InChIKey: YSQPNOUIZZEFAH-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 100.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.43
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[2-[4-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (CID 25252556) is 2-[2-[4-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[2-[4-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[2-[4-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is COc1cc(Br)cc2cc(C(=O)N3CCN(CCN4C(=O)c5cccc6cccc(c56)C4=O)CC3)c(=O)oc12.

What is the InChIKey of 2-[2-[4-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is YSQPNOUIZZEFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrN3O6/c1-38-23-16-19(30)14-18-15-22(29(37)39-25(18)23)26(34)32-11-8-31(9-12-32)10-13-33-27(35)20-6-2-4-17-5-3-7-21(24(17)20)28(33)36/h2-7,14-16H,8-13H2,1H3.

What are the key properties of 2-[2-[4-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?

2-[2-[4-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 590.43 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 25252556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).