3-[3-oxo-6-[[(2R)-1-(4-pentylbenzoyl)piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

C31H37N3O5 — CID 156512029

About 3-[3-oxo-6-[[(2R)-1-(4-pentylbenzoyl)piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[[(2R)-1-(4-pentylbenzoyl)piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156512029) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is 3-[3-oxo-6-[[(2R)-1-(4-pentylbenzoyl)piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-6-[[(2R)-1-(4-pentylbenzoyl)piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156512029
• Molecular Formula: C31H37N3O5
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.27
• IUPAC Name: 3-[3-oxo-6-[[(2R)-1-(4-pentylbenzoyl)piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCCCCc1ccc(C(=O)N2CCCC[C@@H]2COc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1
• InChI: InChI=1S/C31H37N3O5/c1-2-3-4-7-21-9-11-22(12-10-21)30(37)33-17-6-5-8-24(33)20-39-25-13-14-26-23(18-25)19-34(31(26)38)27-15-16-28(35)32-29(27)36/h9-14,18,24,27H,2-8,15-17,19-20H2,1H3,(H,32,35,36)/t24-,27?/m1/s1
• InChIKey: GBISCWSFISIGEQ-DXDQHDRFSA-N
• XLogP: 4.25
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 3-[3-oxo-6-[[(2R)-1-(4-pentylbenzoyl)piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-6-[[(2R)-1-(4-pentylbenzoyl)piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156512029) is 3-[3-oxo-6-[[(2R)-1-(4-pentylbenzoyl)piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-oxo-6-[[(2R)-1-(4-pentylbenzoyl)piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-oxo-6-[[(2R)-1-(4-pentylbenzoyl)piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is CCCCCc1ccc(C(=O)N2CCCC[C@@H]2COc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1.

What is the InChIKey of 3-[3-oxo-6-[[(2R)-1-(4-pentylbenzoyl)piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is GBISCWSFISIGEQ-DXDQHDRFSA-N. The full InChI is InChI=1S/C31H37N3O5/c1-2-3-4-7-21-9-11-22(12-10-21)30(37)33-17-6-5-8-24(33)20-39-25-13-14-26-23(18-25)19-34(31(26)38)27-15-16-28(35)32-29(27)36/h9-14,18,24,27H,2-8,15-17,19-20H2,1H3,(H,32,35,36)/t24-,27?/m1/s1.

What are the key properties of 3-[3-oxo-6-[[(2R)-1-(4-pentylbenzoyl)piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[3-oxo-6-[[(2R)-1-(4-pentylbenzoyl)piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 531.65 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-6-[[(2R)-1-(4-pentylbenzoyl)piperidin-2-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156512029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).