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

C28H28N4O5 — CID 172732200

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

3-[7-[2-[1-(4-amino-3-methoxybenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 172732200) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is 3-[7-[2-[1-(4-amino-3-methoxybenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[2-[1-(4-amino-3-methoxybenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 172732200
• Molecular Formula: C28H28N4O5
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.21
• IUPAC Name: 3-[7-[2-[1-(4-amino-3-methoxybenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc(C(=O)N2CCC(C#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1N
• InChI: InChI=1S/C28H28N4O5/c1-37-24-15-19(7-8-22(24)29)27(35)31-13-11-17(12-14-31)5-6-18-3-2-4-20-21(18)16-32(28(20)36)23-9-10-25(33)30-26(23)34/h2-4,7-8,15,17,23H,9-14,16,29H2,1H3,(H,30,33,34)
• InChIKey: HYGGIBJJPVTLCZ-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 122.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-(4-amino-3-methoxybenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[2-[1-(4-amino-3-methoxybenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 172732200) is 3-[7-[2-[1-(4-amino-3-methoxybenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[2-[1-(4-amino-3-methoxybenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(C(=O)N2CCC(C#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1N.

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

The InChIKey is HYGGIBJJPVTLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-37-24-15-19(7-8-22(24)29)27(35)31-13-11-17(12-14-31)5-6-18-3-2-4-20-21(18)16-32(28(20)36)23-9-10-25(33)30-26(23)34/h2-4,7-8,15,17,23H,9-14,16,29H2,1H3,(H,30,33,34).

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

3-[7-[2-[1-(4-amino-3-methoxybenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 500.56 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-[1-(4-amino-3-methoxybenzoyl)piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 172732200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).