4-(2-chlorophenyl)-1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]pentanoyl]piperidine-4-carbonitrile

C30H31ClN4O5 — CID 146479850

About 4-(2-chlorophenyl)-1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]pentanoyl]piperidine-4-carbonitrile

4-(2-chlorophenyl)-1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]pentanoyl]piperidine-4-carbonitrile (PubChem CID 146479850) has the molecular formula C30H31ClN4O5 and a molecular weight of 563.05 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]pentanoyl]piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 4-(2-chlorophenyl)-1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]pentanoyl]piperidine-4-carbonitrile
• PubChem CID: 146479850
• Molecular Formula: C30H31ClN4O5
• Molecular Weight: 563.05 g/mol
• Exact Mass: 562.20
• IUPAC Name: 4-(2-chlorophenyl)-1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]pentanoyl]piperidine-4-carbonitrile
• SMILES: N#CC1(c2ccccc2Cl)CCN(C(=O)CCCCOc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C30H31ClN4O5/c31-23-8-2-1-7-22(23)30(19-32)13-15-34(16-14-30)27(37)10-3-4-17-40-25-9-5-6-20-21(25)18-35(29(20)39)24-11-12-26(36)33-28(24)38/h1-2,5-9,24H,3-4,10-18H2,(H,33,36,38)
• InChIKey: VXVHBOBQKNXNRQ-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 119.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.05
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]pentanoyl]piperidine-4-carbonitrile?

The IUPAC name of 4-(2-chlorophenyl)-1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]pentanoyl]piperidine-4-carbonitrile (CID 146479850) is 4-(2-chlorophenyl)-1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]pentanoyl]piperidine-4-carbonitrile.

What is the SMILES notation for 4-(2-chlorophenyl)-1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]pentanoyl]piperidine-4-carbonitrile?

The canonical SMILES for 4-(2-chlorophenyl)-1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]pentanoyl]piperidine-4-carbonitrile is N#CC1(c2ccccc2Cl)CCN(C(=O)CCCCOc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of 4-(2-chlorophenyl)-1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]pentanoyl]piperidine-4-carbonitrile?

The InChIKey is VXVHBOBQKNXNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O5/c31-23-8-2-1-7-22(23)30(19-32)13-15-34(16-14-30)27(37)10-3-4-17-40-25-9-5-6-20-21(25)18-35(29(20)39)24-11-12-26(36)33-28(24)38/h1-2,5-9,24H,3-4,10-18H2,(H,33,36,38).

What are the key properties of 4-(2-chlorophenyl)-1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]pentanoyl]piperidine-4-carbonitrile?

4-(2-chlorophenyl)-1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]pentanoyl]piperidine-4-carbonitrile has a molecular weight of 563.05 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chlorophenyl)-1-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]pentanoyl]piperidine-4-carbonitrile is sourced from PubChem (CID 146479850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).