2-[2-[4-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

C25H33N3O4 — CID 30652009

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

2-[2-[4-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 30652009) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[2-[4-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[4-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 30652009
• Molecular Formula: C25H33N3O4
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.25
• IUPAC Name: 2-[2-[4-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
• SMILES: CC(C)(C)OC[C@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
• InChI: InChI=1S/C25H33N3O4/c1-25(2,3)32-17-19(29)16-27-12-10-26(11-13-27)14-15-28-23(30)20-8-4-6-18-7-5-9-21(22(18)20)24(28)31/h4-9,19,29H,10-17H2,1-3H3/t19-/m1/s1
• InChIKey: ZYMBIGGZRXMXFX-LJQANCHMSA-N
• XLogP: 2.23
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	2.23
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-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[2-[4-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (CID 30652009) is 2-[2-[4-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.

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

The canonical SMILES for 2-[2-[4-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is CC(C)(C)OC[C@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1.

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

The InChIKey is ZYMBIGGZRXMXFX-LJQANCHMSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-25(2,3)32-17-19(29)16-27-12-10-26(11-13-27)14-15-28-23(30)20-8-4-6-18-7-5-9-21(22(18)20)24(28)31/h4-9,19,29H,10-17H2,1-3H3/t19-/m1/s1.

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

2-[2-[4-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 439.56 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 30652009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).