2-(2,6-dioxopiperidin-3-yl)-4-[3-[3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]-3-oxopropoxy]propylamino]isoindole-1,3-dione

C39H45FN6O9S — CID 170748921

About 2-(2,6-dioxopiperidin-3-yl)-4-[3-[3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]-3-oxopropoxy]propylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[3-[3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]-3-oxopropoxy]propylamino]isoindole-1,3-dione (PubChem CID 170748921) has the molecular formula C39H45FN6O9S and a molecular weight of 792.89 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[3-[3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]-3-oxopropoxy]propylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[3-[3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]-3-oxopropoxy]propylamino]isoindole-1,3-dione
• PubChem CID: 170748921
• Molecular Formula: C39H45FN6O9S
• Molecular Weight: 792.89 g/mol
• Exact Mass: 792.30
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[3-[3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]-3-oxopropoxy]propylamino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCCCOCCC(=O)N4CCC(COc5cc(F)c6c(=O)[nH]c(CSC7CCOCC7)nc6c5)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C39H45FN6O9S/c40-27-19-24(20-29-35(27)37(50)43-31(42-29)22-56-25-9-16-54-17-10-25)55-21-23-7-13-45(14-8-23)33(48)11-18-53-15-2-12-41-28-4-1-3-26-34(28)39(52)46(38(26)51)30-5-6-32(47)44-36(30)49/h1,3-4,19-20,23,25,30,41H,2,5-18,21-22H2,(H,42,43,50)(H,44,47,49)
• InChIKey: IJFMAZGGLZJAID-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 189.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.89
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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)-4-[3-[3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]-3-oxopropoxy]propylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]-3-oxopropoxy]propylamino]isoindole-1,3-dione (CID 170748921) is 2-(2,6-dioxopiperidin-3-yl)-4-[3-[3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]-3-oxopropoxy]propylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[3-[3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]-3-oxopropoxy]propylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[3-[3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]-3-oxopropoxy]propylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCCCOCCC(=O)N4CCC(COc5cc(F)c6c(=O)[nH]c(CSC7CCOCC7)nc6c5)CC4)c3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]-3-oxopropoxy]propylamino]isoindole-1,3-dione?

The InChIKey is IJFMAZGGLZJAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45FN6O9S/c40-27-19-24(20-29-35(27)37(50)43-31(42-29)22-56-25-9-16-54-17-10-25)55-21-23-7-13-45(14-8-23)33(48)11-18-53-15-2-12-41-28-4-1-3-26-34(28)39(52)46(38(26)51)30-5-6-32(47)44-36(30)49/h1,3-4,19-20,23,25,30,41H,2,5-18,21-22H2,(H,42,43,50)(H,44,47,49).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]-3-oxopropoxy]propylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[3-[3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]-3-oxopropoxy]propylamino]isoindole-1,3-dione has a molecular weight of 792.89 g/mol, XLogP of 3.40, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[3-[3-[4-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxymethyl]piperidin-1-yl]-3-oxopropoxy]propylamino]isoindole-1,3-dione is sourced from PubChem (CID 170748921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).