2-[(4-iodophenyl)methyl]-6-[1-[3-(2-propan-2-ylpiperidin-1-yl)propylamino]ethenyl]-3H-isoindol-1-one

C28H36IN3O — CID 89110444

About 2-[(4-iodophenyl)methyl]-6-[1-[3-(2-propan-2-ylpiperidin-1-yl)propylamino]ethenyl]-3H-isoindol-1-one

2-[(4-iodophenyl)methyl]-6-[1-[3-(2-propan-2-ylpiperidin-1-yl)propylamino]ethenyl]-3H-isoindol-1-one (PubChem CID 89110444) has the molecular formula C28H36IN3O and a molecular weight of 557.52 g/mol. Its IUPAC name is 2-[(4-iodophenyl)methyl]-6-[1-[3-(2-propan-2-ylpiperidin-1-yl)propylamino]ethenyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[(4-iodophenyl)methyl]-6-[1-[3-(2-propan-2-ylpiperidin-1-yl)propylamino]ethenyl]-3H-isoindol-1-one
• PubChem CID: 89110444
• Molecular Formula: C28H36IN3O
• Molecular Weight: 557.52 g/mol
• Exact Mass: 557.19
• IUPAC Name: 2-[(4-iodophenyl)methyl]-6-[1-[3-(2-propan-2-ylpiperidin-1-yl)propylamino]ethenyl]-3H-isoindol-1-one
• SMILES: C=C(NCCCN1CCCCC1C(C)C)c1ccc2c(c1)C(=O)N(Cc1ccc(I)cc1)C2
• InChI: InChI=1S/C28H36IN3O/c1-20(2)27-7-4-5-15-31(27)16-6-14-30-21(3)23-10-11-24-19-32(28(33)26(24)17-23)18-22-8-12-25(29)13-9-22/h8-13,17,20,27,30H,3-7,14-16,18-19H2,1-2H3
• InChIKey: RZTMMGNCETZNLZ-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.52
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-iodophenyl)methyl]-6-[1-[3-(2-propan-2-ylpiperidin-1-yl)propylamino]ethenyl]-3H-isoindol-1-one?

The IUPAC name of 2-[(4-iodophenyl)methyl]-6-[1-[3-(2-propan-2-ylpiperidin-1-yl)propylamino]ethenyl]-3H-isoindol-1-one (CID 89110444) is 2-[(4-iodophenyl)methyl]-6-[1-[3-(2-propan-2-ylpiperidin-1-yl)propylamino]ethenyl]-3H-isoindol-1-one.

What is the SMILES notation for 2-[(4-iodophenyl)methyl]-6-[1-[3-(2-propan-2-ylpiperidin-1-yl)propylamino]ethenyl]-3H-isoindol-1-one?

The canonical SMILES for 2-[(4-iodophenyl)methyl]-6-[1-[3-(2-propan-2-ylpiperidin-1-yl)propylamino]ethenyl]-3H-isoindol-1-one is C=C(NCCCN1CCCCC1C(C)C)c1ccc2c(c1)C(=O)N(Cc1ccc(I)cc1)C2.

What is the InChIKey of 2-[(4-iodophenyl)methyl]-6-[1-[3-(2-propan-2-ylpiperidin-1-yl)propylamino]ethenyl]-3H-isoindol-1-one?

The InChIKey is RZTMMGNCETZNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36IN3O/c1-20(2)27-7-4-5-15-31(27)16-6-14-30-21(3)23-10-11-24-19-32(28(33)26(24)17-23)18-22-8-12-25(29)13-9-22/h8-13,17,20,27,30H,3-7,14-16,18-19H2,1-2H3.

What are the key properties of 2-[(4-iodophenyl)methyl]-6-[1-[3-(2-propan-2-ylpiperidin-1-yl)propylamino]ethenyl]-3H-isoindol-1-one?

2-[(4-iodophenyl)methyl]-6-[1-[3-(2-propan-2-ylpiperidin-1-yl)propylamino]ethenyl]-3H-isoindol-1-one has a molecular weight of 557.52 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-iodophenyl)methyl]-6-[1-[3-(2-propan-2-ylpiperidin-1-yl)propylamino]ethenyl]-3H-isoindol-1-one is sourced from PubChem (CID 89110444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).