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

C27H28N4O4 — CID 166426379

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

3-[7-[2-[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166426379) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 3-[7-[2-[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[2-[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166426379
• Molecular Formula: C27H28N4O4
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.21
• IUPAC Name: 3-[7-[2-[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cn1ccc(CN2CCC(C#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1=O
• InChI: InChI=1S/C27H28N4O4/c1-29-12-9-19(15-25(29)33)16-30-13-10-18(11-14-30)5-6-20-3-2-4-21-22(20)17-31(27(21)35)23-7-8-24(32)28-26(23)34/h2-4,9,12,15,18,23H,7-8,10-11,13-14,16-17H2,1H3,(H,28,32,34)
• InChIKey: DTHYKTFGJWFNCW-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 91.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[7-[2-[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166426379) is 3-[7-[2-[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[2-[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1ccc(CN2CCC(C#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1=O.

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

The InChIKey is DTHYKTFGJWFNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-29-12-9-19(15-25(29)33)16-30-13-10-18(11-14-30)5-6-20-3-2-4-21-22(20)17-31(27(21)35)23-7-8-24(32)28-26(23)34/h2-4,9,12,15,18,23H,7-8,10-11,13-14,16-17H2,1H3,(H,28,32,34).

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

3-[7-[2-[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 472.55 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166426379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).