2-(2,6-dioxopiperidin-3-yl)-5-[4-[phenyl(pyridin-3-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione

C30H27N5O5 — CID 171829167

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[phenyl(pyridin-3-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[phenyl(pyridin-3-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione (PubChem CID 171829167) has the molecular formula C30H27N5O5 and a molecular weight of 537.58 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[phenyl(pyridin-3-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[phenyl(pyridin-3-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione
• PubChem CID: 171829167
• Molecular Formula: C30H27N5O5
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.20
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[phenyl(pyridin-3-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(C(=O)N4CCN(C(c5ccccc5)c5cccnc5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C30H27N5O5/c36-25-11-10-24(27(37)32-25)35-29(39)22-9-8-20(17-23(22)30(35)40)28(38)34-15-13-33(14-16-34)26(19-5-2-1-3-6-19)21-7-4-12-31-18-21/h1-9,12,17-18,24,26H,10-11,13-16H2,(H,32,36,37)
• InChIKey: ALXVRWHMGNHSQM-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 119.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[phenyl(pyridin-3-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[phenyl(pyridin-3-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione (CID 171829167) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[phenyl(pyridin-3-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[phenyl(pyridin-3-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[phenyl(pyridin-3-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(C(=O)N4CCN(C(c5ccccc5)c5cccnc5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[phenyl(pyridin-3-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione?

The InChIKey is ALXVRWHMGNHSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O5/c36-25-11-10-24(27(37)32-25)35-29(39)22-9-8-20(17-23(22)30(35)40)28(38)34-15-13-33(14-16-34)26(19-5-2-1-3-6-19)21-7-4-12-31-18-21/h1-9,12,17-18,24,26H,10-11,13-16H2,(H,32,36,37).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[phenyl(pyridin-3-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[4-[phenyl(pyridin-3-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione has a molecular weight of 537.58 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[phenyl(pyridin-3-yl)methyl]piperazine-1-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 171829167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).