N-[3-chloro-5-[[iodo(oxolan-3-yl)amino]methyl]-4-methylphenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide

C28H30ClIN4O5 — CID 166074514

About N-[3-chloro-5-[[iodo(oxolan-3-yl)amino]methyl]-4-methylphenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide

N-[3-chloro-5-[[iodo(oxolan-3-yl)amino]methyl]-4-methylphenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide (PubChem CID 166074514) has the molecular formula C28H30ClIN4O5 and a molecular weight of 664.93 g/mol. Its IUPAC name is N-[3-chloro-5-[[iodo(oxolan-3-yl)amino]methyl]-4-methylphenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide.

Molecular Properties

• Compound Name: N-[3-chloro-5-[[iodo(oxolan-3-yl)amino]methyl]-4-methylphenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide
• PubChem CID: 166074514
• Molecular Formula: C28H30ClIN4O5
• Molecular Weight: 664.93 g/mol
• Exact Mass: 664.09
• IUPAC Name: N-[3-chloro-5-[[iodo(oxolan-3-yl)amino]methyl]-4-methylphenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide
• SMILES: Cc1c(Cl)cc(NC(=O)CCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1CN(I)C1CCOC1
• InChI: InChI=1S/C28H30ClIN4O5/c1-16-19(14-34(30)21-8-9-39-15-21)11-20(12-23(16)29)31-25(35)6-3-17-2-4-18-13-33(28(38)22(18)10-17)24-5-7-26(36)32-27(24)37/h2,4,10-12,21,24H,3,5-9,13-15H2,1H3,(H,31,35)(H,32,36,37)
• InChIKey: JKFXHANXIVZVHO-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.93
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-[[iodo(oxolan-3-yl)amino]methyl]-4-methylphenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide?

The IUPAC name of N-[3-chloro-5-[[iodo(oxolan-3-yl)amino]methyl]-4-methylphenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide (CID 166074514) is N-[3-chloro-5-[[iodo(oxolan-3-yl)amino]methyl]-4-methylphenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide.

What is the SMILES notation for N-[3-chloro-5-[[iodo(oxolan-3-yl)amino]methyl]-4-methylphenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide?

The canonical SMILES for N-[3-chloro-5-[[iodo(oxolan-3-yl)amino]methyl]-4-methylphenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide is Cc1c(Cl)cc(NC(=O)CCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1CN(I)C1CCOC1.

What is the InChIKey of N-[3-chloro-5-[[iodo(oxolan-3-yl)amino]methyl]-4-methylphenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide?

The InChIKey is JKFXHANXIVZVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClIN4O5/c1-16-19(14-34(30)21-8-9-39-15-21)11-20(12-23(16)29)31-25(35)6-3-17-2-4-18-13-33(28(38)22(18)10-17)24-5-7-26(36)32-27(24)37/h2,4,10-12,21,24H,3,5-9,13-15H2,1H3,(H,31,35)(H,32,36,37).

What are the key properties of N-[3-chloro-5-[[iodo(oxolan-3-yl)amino]methyl]-4-methylphenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide?

N-[3-chloro-5-[[iodo(oxolan-3-yl)amino]methyl]-4-methylphenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide has a molecular weight of 664.93 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-5-[[iodo(oxolan-3-yl)amino]methyl]-4-methylphenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide is sourced from PubChem (CID 166074514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).