5-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]imidazolidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C32H33ClN4O5 — CID 170784183

About 5-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]imidazolidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]imidazolidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 170784183) has the molecular formula C32H33ClN4O5 and a molecular weight of 589.09 g/mol. Its IUPAC name is 5-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]imidazolidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]imidazolidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 170784183
• Molecular Formula: C32H33ClN4O5
• Molecular Weight: 589.09 g/mol
• Exact Mass: 588.21
• IUPAC Name: 5-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]imidazolidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CC1(C)CCC(CN2CCN(C(=O)c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C32H33ClN4O5/c1-32(2)12-11-21(25(16-32)19-3-6-22(33)7-4-19)17-35-13-14-36(18-35)29(40)20-5-8-23-24(15-20)31(42)37(30(23)41)26-9-10-27(38)34-28(26)39/h3-8,15,26H,9-14,16-18H2,1-2H3,(H,34,38,39)
• InChIKey: KJADZRRUNVHBJP-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 107.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.09
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
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 5-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]imidazolidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]imidazolidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 170784183) is 5-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]imidazolidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]imidazolidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]imidazolidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC1(C)CCC(CN2CCN(C(=O)c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 5-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]imidazolidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is KJADZRRUNVHBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN4O5/c1-32(2)12-11-21(25(16-32)19-3-6-22(33)7-4-19)17-35-13-14-36(18-35)29(40)20-5-8-23-24(15-20)31(42)37(30(23)41)26-9-10-27(38)34-28(26)39/h3-8,15,26H,9-14,16-18H2,1-2H3,(H,34,38,39).

What are the key properties of 5-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]imidazolidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]imidazolidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 589.09 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]imidazolidine-1-carbonyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 170784183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).