2-[2-[4-[2-hydroxy-3-[(3,4,5-trimethoxyphenyl)methoxy]propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione chloride

C31H37ClN3O7- — CID 53347418

About 2-[2-[4-[2-hydroxy-3-[(3,4,5-trimethoxyphenyl)methoxy]propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione chloride

2-[2-[4-[2-hydroxy-3-[(3,4,5-trimethoxyphenyl)methoxy]propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione chloride (PubChem CID 53347418) has the molecular formula C31H37ClN3O7- and a molecular weight of 599.10 g/mol. Its IUPAC name is 2-[2-[4-[2-hydroxy-3-[(3,4,5-trimethoxyphenyl)methoxy]propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione chloride.

Molecular Properties

• Compound Name: 2-[2-[4-[2-hydroxy-3-[(3,4,5-trimethoxyphenyl)methoxy]propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione chloride
• PubChem CID: 53347418
• Molecular Formula: C31H37ClN3O7-
• Molecular Weight: 599.10 g/mol
• Exact Mass: 598.23
• IUPAC Name: 2-[2-[4-[2-hydroxy-3-[(3,4,5-trimethoxyphenyl)methoxy]propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione chloride
• SMILES: COc1cc(COCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc(OC)c1OC.[Cl-]
• InChI: InChI=1S/C31H37N3O7.ClH/c1-38-26-16-21(17-27(39-2)29(26)40-3)19-41-20-23(35)18-33-12-10-32(11-13-33)14-15-34-30(36)24-8-4-6-22-7-5-9-25(28(22)24)31(34)37;/h4-9,16-17,23,35H,10-15,18-20H2,1-3H3;1H/p-1
• InChIKey: PGBWOWZNFUWEMF-UHFFFAOYSA-M
• XLogP: -0.34
• TPSA: 101.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.10
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[(3,4,5-trimethoxyphenyl)methoxy]propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione chloride?

The IUPAC name of 2-[2-[4-[2-hydroxy-3-[(3,4,5-trimethoxyphenyl)methoxy]propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione chloride (CID 53347418) is 2-[2-[4-[2-hydroxy-3-[(3,4,5-trimethoxyphenyl)methoxy]propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione chloride.

What is the SMILES notation for 2-[2-[4-[2-hydroxy-3-[(3,4,5-trimethoxyphenyl)methoxy]propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione chloride?

The canonical SMILES for 2-[2-[4-[2-hydroxy-3-[(3,4,5-trimethoxyphenyl)methoxy]propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione chloride is COc1cc(COCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc(OC)c1OC.[Cl-].

What is the InChIKey of 2-[2-[4-[2-hydroxy-3-[(3,4,5-trimethoxyphenyl)methoxy]propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione chloride?

The InChIKey is PGBWOWZNFUWEMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H37N3O7.ClH/c1-38-26-16-21(17-27(39-2)29(26)40-3)19-41-20-23(35)18-33-12-10-32(11-13-33)14-15-34-30(36)24-8-4-6-22-7-5-9-25(28(22)24)31(34)37;/h4-9,16-17,23,35H,10-15,18-20H2,1-3H3;1H/p-1.

What are the key properties of 2-[2-[4-[2-hydroxy-3-[(3,4,5-trimethoxyphenyl)methoxy]propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione chloride?

2-[2-[4-[2-hydroxy-3-[(3,4,5-trimethoxyphenyl)methoxy]propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione chloride has a molecular weight of 599.10 g/mol, XLogP of -0.34, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-hydroxy-3-[(3,4,5-trimethoxyphenyl)methoxy]propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione chloride is sourced from PubChem (CID 53347418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).