3-[7-[2-[1-[(6-ethenyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H32N4O3 — CID 138574827

About 3-[7-[2-[1-[(6-ethenyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[2-[1-[(6-ethenyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 138574827) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-[7-[2-[1-[(6-ethenyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[2-[1-[(6-ethenyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 138574827
• Molecular Formula: C28H32N4O3
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.25
• IUPAC Name: 3-[7-[2-[1-[(6-ethenyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C=Cc1ccc(CN2CCC(CCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)cn1
• InChI: InChI=1S/C28H32N4O3/c1-2-22-9-7-20(16-29-22)17-31-14-12-19(13-15-31)6-8-21-4-3-5-23-24(21)18-32(28(23)35)25-10-11-26(33)30-27(25)34/h2-5,7,9,16,19,25H,1,6,8,10-15,17-18H2,(H,30,33,34)
• InChIKey: ILVSERFBNZLBBH-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	3.33
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-[7-[2-[1-[(6-ethenyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[2-[1-[(6-ethenyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 138574827) is 3-[7-[2-[1-[(6-ethenyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[2-[1-[(6-ethenyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[2-[1-[(6-ethenyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C=Cc1ccc(CN2CCC(CCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)cn1.

What is the InChIKey of 3-[7-[2-[1-[(6-ethenyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ILVSERFBNZLBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-2-22-9-7-20(16-29-22)17-31-14-12-19(13-15-31)6-8-21-4-3-5-23-24(21)18-32(28(23)35)25-10-11-26(33)30-27(25)34/h2-5,7,9,16,19,25H,1,6,8,10-15,17-18H2,(H,30,33,34).

What are the key properties of 3-[7-[2-[1-[(6-ethenyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[2-[1-[(6-ethenyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 472.59 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-[1-[(6-ethenyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 138574827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).