5-[4-[8-[4-[2-[4-(2-acetylpyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]octoxy]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C46H53N5O8 — CID 176625904

About 5-[4-[8-[4-[2-[4-(2-acetylpyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]octoxy]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[8-[4-[2-[4-(2-acetylpyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]octoxy]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 176625904) has the molecular formula C46H53N5O8 and a molecular weight of 803.96 g/mol. Its IUPAC name is 5-[4-[8-[4-[2-[4-(2-acetylpyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]octoxy]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[8-[4-[2-[4-(2-acetylpyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]octoxy]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 176625904
• Molecular Formula: C46H53N5O8
• Molecular Weight: 803.96 g/mol
• Exact Mass: 803.39
• IUPAC Name: 5-[4-[8-[4-[2-[4-(2-acetylpyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]octoxy]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CC(=O)c1ncc(Oc2ccc(C(C)(C)c3ccc(OCCCCCCCCOCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)cc2)cn1
• InChI: InChI=1S/C46H53N5O8/c1-31(52)42-48-29-37(30-49-42)59-36-19-14-33(15-20-36)46(2,3)32-12-17-35(18-13-32)58-27-10-7-5-4-6-9-25-57-26-11-8-24-47-34-16-21-38-39(28-34)45(56)51(44(38)55)40-22-23-41(53)50-43(40)54/h12-21,28-30,40,47H,4-11,22-27H2,1-3H3,(H,50,53,54)
• InChIKey: UIZLMDGNKTZBOZ-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 166.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.96
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 5-[4-[8-[4-[2-[4-(2-acetylpyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]octoxy]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[8-[4-[2-[4-(2-acetylpyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]octoxy]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 176625904) is 5-[4-[8-[4-[2-[4-(2-acetylpyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]octoxy]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[8-[4-[2-[4-(2-acetylpyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]octoxy]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[8-[4-[2-[4-(2-acetylpyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]octoxy]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC(=O)c1ncc(Oc2ccc(C(C)(C)c3ccc(OCCCCCCCCOCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)cc2)cn1.

What is the InChIKey of 5-[4-[8-[4-[2-[4-(2-acetylpyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]octoxy]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is UIZLMDGNKTZBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53N5O8/c1-31(52)42-48-29-37(30-49-42)59-36-19-14-33(15-20-36)46(2,3)32-12-17-35(18-13-32)58-27-10-7-5-4-6-9-25-57-26-11-8-24-47-34-16-21-38-39(28-34)45(56)51(44(38)55)40-22-23-41(53)50-43(40)54/h12-21,28-30,40,47H,4-11,22-27H2,1-3H3,(H,50,53,54).

What are the key properties of 5-[4-[8-[4-[2-[4-(2-acetylpyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]octoxy]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[8-[4-[2-[4-(2-acetylpyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]octoxy]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 803.96 g/mol, XLogP of 7.83, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[8-[4-[2-[4-(2-acetylpyrimidin-5-yl)oxyphenyl]propan-2-yl]phenoxy]octoxy]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 176625904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).