2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-([1,3]oxazolo[4,5-b]pyridin-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione

C38H35N5O7 — CID 167437153

About 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-([1,3]oxazolo[4,5-b]pyridin-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-([1,3]oxazolo[4,5-b]pyridin-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione (PubChem CID 167437153) has the molecular formula C38H35N5O7 and a molecular weight of 673.73 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-([1,3]oxazolo[4,5-b]pyridin-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-([1,3]oxazolo[4,5-b]pyridin-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione
• PubChem CID: 167437153
• Molecular Formula: C38H35N5O7
• Molecular Weight: 673.73 g/mol
• Exact Mass: 673.25
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-([1,3]oxazolo[4,5-b]pyridin-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione
• SMILES: CC(C)(c1ccc(OCCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)c1ccc(OCc2nc3ncccc3o2)cc1
• InChI: InChI=1S/C38H35N5O7/c1-38(2,24-8-13-27(14-9-24)49-22-33-42-34-31(50-33)5-3-18-40-34)23-6-11-26(12-7-23)48-20-4-19-39-25-10-15-28-29(21-25)37(47)43(36(28)46)30-16-17-32(44)41-35(30)45/h3,5-15,18,21,30,39H,4,16-17,19-20,22H2,1-2H3,(H,41,44,45)
• InChIKey: NSJBLILGJXDXRT-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 152.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.73
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[4-[2-[4-([1,3]oxazolo[4,5-b]pyridin-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-([1,3]oxazolo[4,5-b]pyridin-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione (CID 167437153) is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-([1,3]oxazolo[4,5-b]pyridin-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-([1,3]oxazolo[4,5-b]pyridin-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-([1,3]oxazolo[4,5-b]pyridin-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione is CC(C)(c1ccc(OCCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)c1ccc(OCc2nc3ncccc3o2)cc1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-([1,3]oxazolo[4,5-b]pyridin-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione?

The InChIKey is NSJBLILGJXDXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N5O7/c1-38(2,24-8-13-27(14-9-24)49-22-33-42-34-31(50-33)5-3-18-40-34)23-6-11-26(12-7-23)48-20-4-19-39-25-10-15-28-29(21-25)37(47)43(36(28)46)30-16-17-32(44)41-35(30)45/h3,5-15,18,21,30,39H,4,16-17,19-20,22H2,1-2H3,(H,41,44,45).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-([1,3]oxazolo[4,5-b]pyridin-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-([1,3]oxazolo[4,5-b]pyridin-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione has a molecular weight of 673.73 g/mol, XLogP of 5.41, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[2-[4-([1,3]oxazolo[4,5-b]pyridin-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propylamino]isoindole-1,3-dione is sourced from PubChem (CID 167437153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).