3-[6-[1-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C31H34ClN3O5 — CID 171829406

About 3-[6-[1-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171829406) has the molecular formula C31H34ClN3O5 and a molecular weight of 564.08 g/mol. Its IUPAC name is 3-[6-[1-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171829406
• Molecular Formula: C31H34ClN3O5
• Molecular Weight: 564.08 g/mol
• Exact Mass: 563.22
• IUPAC Name: 3-[6-[1-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CC(Oc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)C2)C1
• InChI: InChI=1S/C31H34ClN3O5/c1-31(39-2)12-11-25(19-3-5-22(32)6-4-19)21(14-31)15-34-17-24(18-34)40-23-7-8-26-20(13-23)16-35(30(26)38)27-9-10-28(36)33-29(27)37/h3-8,13,24,27H,9-12,14-18H2,1-2H3,(H,33,36,37)
• InChIKey: SOEHVHVKBGAIEX-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.08
LogP ≤ 5	4.21
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 3-[6-[1-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171829406) is 3-[6-[1-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CC(Oc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)C2)C1.

What is the InChIKey of 3-[6-[1-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is SOEHVHVKBGAIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3O5/c1-31(39-2)12-11-25(19-3-5-22(32)6-4-19)21(14-31)15-34-17-24(18-34)40-23-7-8-26-20(13-23)16-35(30(26)38)27-9-10-28(36)33-29(27)37/h3-8,13,24,27H,9-12,14-18H2,1-2H3,(H,33,36,37).

What are the key properties of 3-[6-[1-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[1-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 564.08 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]azetidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171829406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).