4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione

C28H28ClN3O4 — CID 58295952

About 4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione

4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione (PubChem CID 58295952) has the molecular formula C28H28ClN3O4 and a molecular weight of 506.00 g/mol. Its IUPAC name is 4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
• PubChem CID: 58295952
• Molecular Formula: C28H28ClN3O4
• Molecular Weight: 506.00 g/mol
• Exact Mass: 505.18
• IUPAC Name: 4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
• SMILES: COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5cccc(Cl)c5)CC4)c3C2=O)cc1OC
• InChI: InChI=1S/C28H28ClN3O4/c1-35-24-10-9-20(16-25(24)36-2)18-32-27(33)22-7-4-8-23(26(22)28(32)34)31-13-11-30(12-14-31)17-19-5-3-6-21(29)15-19/h3-10,15-16H,11-14,17-18H2,1-2H3
• InChIKey: ZAOVHDAEGQHCDP-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 62.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.00
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
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 4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione?

The IUPAC name of 4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione (CID 58295952) is 4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione.

What is the SMILES notation for 4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione?

The canonical SMILES for 4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione is COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5cccc(Cl)c5)CC4)c3C2=O)cc1OC.

What is the InChIKey of 4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione?

The InChIKey is ZAOVHDAEGQHCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O4/c1-35-24-10-9-20(16-25(24)36-2)18-32-27(33)22-7-4-8-23(26(22)28(32)34)31-13-11-30(12-14-31)17-19-5-3-6-21(29)15-19/h3-10,15-16H,11-14,17-18H2,1-2H3.

What are the key properties of 4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione?

4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione has a molecular weight of 506.00 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 58295952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).