3-[6-[[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C35H41ClN4O3 — CID 170784216

About 3-[6-[[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170784216) has the molecular formula C35H41ClN4O3 and a molecular weight of 601.19 g/mol. Its IUPAC name is 3-[6-[[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170784216
• Molecular Formula: C35H41ClN4O3
• Molecular Weight: 601.19 g/mol
• Exact Mass: 600.29
• IUPAC Name: 3-[6-[[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1(C)CCC(CN2CC3CN(Cc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3C2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C35H41ClN4O3/c1-35(2)12-11-24(30(14-35)23-4-6-28(36)7-5-23)16-39-19-26-17-38(18-27(26)20-39)15-22-3-8-29-25(13-22)21-40(34(29)43)31-9-10-32(41)37-33(31)42/h3-8,13,26-27,31H,9-12,14-21H2,1-2H3,(H,37,41,42)
• InChIKey: FNZDKTUXYHWKHB-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.19
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170784216) is 3-[6-[[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(C)CCC(CN2CC3CN(Cc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3C2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 3-[6-[[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is FNZDKTUXYHWKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClN4O3/c1-35(2)12-11-24(30(14-35)23-4-6-28(36)7-5-23)16-39-19-26-17-38(18-27(26)20-39)15-22-3-8-29-25(13-22)21-40(34(29)43)31-9-10-32(41)37-33(31)42/h3-8,13,26-27,31H,9-12,14-21H2,1-2H3,(H,37,41,42).

What are the key properties of 3-[6-[[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 601.19 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[2-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170784216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).