6-(125I)iodo-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-phenyl-3H-isoindol-1-one

C27H28IN3O2 — CID 10602768

About 6-(125I)iodo-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-phenyl-3H-isoindol-1-one

6-(125I)iodo-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-phenyl-3H-isoindol-1-one (PubChem CID 10602768) has the molecular formula C27H28IN3O2 and a molecular weight of 551.44 g/mol. Its IUPAC name is 6-(125I)iodo-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-phenyl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-(125I)iodo-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-phenyl-3H-isoindol-1-one
• PubChem CID: 10602768
• Molecular Formula: C27H28IN3O2
• Molecular Weight: 551.44 g/mol
• Exact Mass: 551.12
• IUPAC Name: 6-(125I)iodo-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-phenyl-3H-isoindol-1-one
• SMILES: COc1ccccc1N1CCN(CCN2C(=O)c3cc([125I])ccc3C2c2ccccc2)CC1
• InChI: InChI=1S/C27H28IN3O2/c1-33-25-10-6-5-9-24(25)30-16-13-29(14-17-30)15-18-31-26(20-7-3-2-4-8-20)22-12-11-21(28)19-23(22)27(31)32/h2-12,19,26H,13-18H2,1H3/i28-2
• InChIKey: JYECURKTQIXZMD-LYCVTSOGSA-N
• XLogP: 4.67
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.44
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(125I)iodo-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-phenyl-3H-isoindol-1-one?

The IUPAC name of 6-(125I)iodo-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-phenyl-3H-isoindol-1-one (CID 10602768) is 6-(125I)iodo-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-phenyl-3H-isoindol-1-one.

What is the SMILES notation for 6-(125I)iodo-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-phenyl-3H-isoindol-1-one?

The canonical SMILES for 6-(125I)iodo-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-phenyl-3H-isoindol-1-one is COc1ccccc1N1CCN(CCN2C(=O)c3cc([125I])ccc3C2c2ccccc2)CC1.

What is the InChIKey of 6-(125I)iodo-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-phenyl-3H-isoindol-1-one?

The InChIKey is JYECURKTQIXZMD-LYCVTSOGSA-N. The full InChI is InChI=1S/C27H28IN3O2/c1-33-25-10-6-5-9-24(25)30-16-13-29(14-17-30)15-18-31-26(20-7-3-2-4-8-20)22-12-11-21(28)19-23(22)27(31)32/h2-12,19,26H,13-18H2,1H3/i28-2.

What are the key properties of 6-(125I)iodo-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-phenyl-3H-isoindol-1-one?

6-(125I)iodo-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-phenyl-3H-isoindol-1-one has a molecular weight of 551.44 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(125I)iodo-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-phenyl-3H-isoindol-1-one is sourced from PubChem (CID 10602768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).