2-[2-[4-[2-hydroxy-3-(1-phenylpropoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride

C30H36ClN3O4 — CID 12005956

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

2-[2-[4-[2-hydroxy-3-(1-phenylpropoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride (PubChem CID 12005956) has the molecular formula C30H36ClN3O4 and a molecular weight of 538.09 g/mol. Its IUPAC name is 2-[2-[4-[2-hydroxy-3-(1-phenylpropoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride.

Molecular Properties

• Compound Name: 2-[2-[4-[2-hydroxy-3-(1-phenylpropoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride
• PubChem CID: 12005956
• Molecular Formula: C30H36ClN3O4
• Molecular Weight: 538.09 g/mol
• Exact Mass: 537.24
• IUPAC Name: 2-[2-[4-[2-hydroxy-3-(1-phenylpropoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride
• SMILES: CCC(OCC(O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)c1ccccc1.Cl
• InChI: InChI=1S/C30H35N3O4.ClH/c1-2-27(22-8-4-3-5-9-22)37-21-24(34)20-32-16-14-31(15-17-32)18-19-33-29(35)25-12-6-10-23-11-7-13-26(28(23)25)30(33)36;/h3-13,24,27,34H,2,14-21H2,1H3;1H
• InChIKey: CHQFDZJMEJQEJN-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.09
LogP ≤ 5	4.00
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-(1-phenylpropoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride?

The IUPAC name of 2-[2-[4-[2-hydroxy-3-(1-phenylpropoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride (CID 12005956) is 2-[2-[4-[2-hydroxy-3-(1-phenylpropoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride.

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

The canonical SMILES for 2-[2-[4-[2-hydroxy-3-(1-phenylpropoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride is CCC(OCC(O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)c1ccccc1.Cl.

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

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

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

2-[2-[4-[2-hydroxy-3-(1-phenylpropoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride has a molecular weight of 538.09 g/mol, XLogP of 4.00, 10 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-(1-phenylpropoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrochloride is sourced from PubChem (CID 12005956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).