2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-(pyridin-3-ylmethylamino)ethyl]phenyl]isoindole-1,3-dione

C27H24N4O4 — CID 175659335

About 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-(pyridin-3-ylmethylamino)ethyl]phenyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-(pyridin-3-ylmethylamino)ethyl]phenyl]isoindole-1,3-dione (PubChem CID 175659335) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-(pyridin-3-ylmethylamino)ethyl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-(pyridin-3-ylmethylamino)ethyl]phenyl]isoindole-1,3-dione
• PubChem CID: 175659335
• Molecular Formula: C27H24N4O4
• Molecular Weight: 468.51 g/mol
• Exact Mass: 468.18
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-(pyridin-3-ylmethylamino)ethyl]phenyl]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(-c4cccc(CCNCc5cccnc5)c4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C27H24N4O4/c32-24-9-8-23(25(33)30-24)31-26(34)21-7-6-20(14-22(21)27(31)35)19-5-1-3-17(13-19)10-12-29-16-18-4-2-11-28-15-18/h1-7,11,13-15,23,29H,8-10,12,16H2,(H,30,32,33)
• InChIKey: LCDLLMYTKHOBIL-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.51
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
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 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-(pyridin-3-ylmethylamino)ethyl]phenyl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-(pyridin-3-ylmethylamino)ethyl]phenyl]isoindole-1,3-dione (CID 175659335) is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-(pyridin-3-ylmethylamino)ethyl]phenyl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-(pyridin-3-ylmethylamino)ethyl]phenyl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-(pyridin-3-ylmethylamino)ethyl]phenyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(-c4cccc(CCNCc5cccnc5)c4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-(pyridin-3-ylmethylamino)ethyl]phenyl]isoindole-1,3-dione?

The InChIKey is LCDLLMYTKHOBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c32-24-9-8-23(25(33)30-24)31-26(34)21-7-6-20(14-22(21)27(31)35)19-5-1-3-17(13-19)10-12-29-16-18-4-2-11-28-15-18/h1-7,11,13-15,23,29H,8-10,12,16H2,(H,30,32,33).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-(pyridin-3-ylmethylamino)ethyl]phenyl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-(pyridin-3-ylmethylamino)ethyl]phenyl]isoindole-1,3-dione has a molecular weight of 468.51 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[2-(pyridin-3-ylmethylamino)ethyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 175659335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).