2-[5-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]isoindole-1,3-dione

C27H29Cl2N3O2 — CID 155034814

About 2-[5-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]isoindole-1,3-dione

2-[5-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]isoindole-1,3-dione (PubChem CID 155034814) has the molecular formula C27H29Cl2N3O2 and a molecular weight of 498.45 g/mol. Its IUPAC name is 2-[5-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[5-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]isoindole-1,3-dione
• PubChem CID: 155034814
• Molecular Formula: C27H29Cl2N3O2
• Molecular Weight: 498.45 g/mol
• Exact Mass: 497.16
• IUPAC Name: 2-[5-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1C1CC2CC(CN3CCN(c4cccc(Cl)c4Cl)CC3)CC2C1
• InChI: InChI=1S/C27H29Cl2N3O2/c28-23-6-3-7-24(25(23)29)31-10-8-30(9-11-31)16-17-12-18-14-20(15-19(18)13-17)32-26(33)21-4-1-2-5-22(21)27(32)34/h1-7,17-20H,8-16H2
• InChIKey: CFMPPCQPRXTDLS-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.45
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]isoindole-1,3-dione?

The IUPAC name of 2-[5-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]isoindole-1,3-dione (CID 155034814) is 2-[5-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[5-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[5-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C1CC2CC(CN3CCN(c4cccc(Cl)c4Cl)CC3)CC2C1.

What is the InChIKey of 2-[5-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]isoindole-1,3-dione?

The InChIKey is CFMPPCQPRXTDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O2/c28-23-6-3-7-24(25(23)29)31-10-8-30(9-11-31)16-17-12-18-14-20(15-19(18)13-17)32-26(33)21-4-1-2-5-22(21)27(32)34/h1-7,17-20H,8-16H2.

What are the key properties of 2-[5-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]isoindole-1,3-dione?

2-[5-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]isoindole-1,3-dione has a molecular weight of 498.45 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 155034814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).