5-[4,4-difluoro-5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C44H44F2N6O7 — CID 134481389

About 5-[4,4-difluoro-5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4,4-difluoro-5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 134481389) has the molecular formula C44H44F2N6O7 and a molecular weight of 806.87 g/mol. Its IUPAC name is 5-[4,4-difluoro-5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4,4-difluoro-5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 134481389
• Molecular Formula: C44H44F2N6O7
• Molecular Weight: 806.87 g/mol
• Exact Mass: 806.32
• IUPAC Name: 5-[4,4-difluoro-5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(OC5CCN(CC(F)(F)CCCOc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4)nc3)cc21
• InChI: InChI=1S/C44H44F2N6O7/c1-50-36-11-15-47-24-35(36)32-6-3-26(19-38(32)50)27-4-10-40(48-23-27)59-31-20-30(21-31)58-28-12-16-51(17-13-28)25-44(45,46)14-2-18-57-29-5-7-33-34(22-29)43(56)52(42(33)55)37-8-9-39(53)49-41(37)54/h3-7,10-11,15,19,22-24,28,30-31,37H,2,8-9,12-14,16-18,20-21,25H2,1H3,(H,49,53,54)
• InChIKey: WDTQFLYQEJTPKI-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 145.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.87
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4,4-difluoro-5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4,4-difluoro-5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 134481389) is 5-[4,4-difluoro-5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4,4-difluoro-5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4,4-difluoro-5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(OC5CCN(CC(F)(F)CCCOc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4)nc3)cc21.

What is the InChIKey of 5-[4,4-difluoro-5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is WDTQFLYQEJTPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44F2N6O7/c1-50-36-11-15-47-24-35(36)32-6-3-26(19-38(32)50)27-4-10-40(48-23-27)59-31-20-30(21-31)58-28-12-16-51(17-13-28)25-44(45,46)14-2-18-57-29-5-7-33-34(22-29)43(56)52(42(33)55)37-8-9-39(53)49-41(37)54/h3-7,10-11,15,19,22-24,28,30-31,37H,2,8-9,12-14,16-18,20-21,25H2,1H3,(H,49,53,54).

What are the key properties of 5-[4,4-difluoro-5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4,4-difluoro-5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 806.87 g/mol, XLogP of 6.07, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4,4-difluoro-5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 134481389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).