2-[2-[4-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

C30H35N3O4 — CID 5187268

About 2-[2-[4-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-[4-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 5187268) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is 2-[2-[4-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[4-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 5187268
• Molecular Formula: C30H35N3O4
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.26
• IUPAC Name: 2-[2-[4-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
• SMILES: CC(C)c1ccccc1OCC(O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
• InChI: InChI=1S/C30H35N3O4/c1-21(2)24-9-3-4-12-27(24)37-20-23(34)19-32-15-13-31(14-16-32)17-18-33-29(35)25-10-5-7-22-8-6-11-26(28(22)25)30(33)36/h3-12,21,23,34H,13-20H2,1-2H3
• InChIKey: ANJWGYQQGXYHGI-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[2-[4-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (CID 5187268) is 2-[2-[4-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[2-[4-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[2-[4-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is CC(C)c1ccccc1OCC(O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1.

What is the InChIKey of 2-[2-[4-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is ANJWGYQQGXYHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-21(2)24-9-3-4-12-27(24)37-20-23(34)19-32-15-13-31(14-16-32)17-18-33-29(35)25-10-5-7-22-8-6-11-26(28(22)25)30(33)36/h3-12,21,23,34H,13-20H2,1-2H3.

What are the key properties of 2-[2-[4-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?

2-[2-[4-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 501.63 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 5187268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).