5-[4-[[1-[[3-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]oxy]cyclobutyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C45H45F3N8O5 — CID 165371280

About 5-[4-[[1-[[3-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]oxy]cyclobutyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[[1-[[3-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]oxy]cyclobutyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 165371280) has the molecular formula C45H45F3N8O5 and a molecular weight of 834.90 g/mol. Its IUPAC name is 5-[4-[[1-[[3-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]oxy]cyclobutyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[[1-[[3-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]oxy]cyclobutyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 165371280
• Molecular Formula: C45H45F3N8O5
• Molecular Weight: 834.90 g/mol
• Exact Mass: 834.35
• IUPAC Name: 5-[4-[[1-[[3-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]oxy]cyclobutyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCN(CC6CC(Oc7ncc(-c8ccc9c%10cnccc%10n(C(F)F)c9c8)cc7F)C6)CC5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C45H45F3N8O5/c46-36-19-29(28-1-3-32-35-23-49-10-7-37(35)55(45(47)48)39(32)20-28)22-50-42(36)61-31-17-27(18-31)25-52-11-8-26(9-12-52)24-53-13-15-54(16-14-53)30-2-4-33-34(21-30)44(60)56(43(33)59)38-5-6-40(57)51-41(38)58/h1-4,7,10,19-23,26-27,31,38,45H,5-6,8-9,11-18,24-25H2,(H,51,57,58)
• InChIKey: MBSYCQKMHFMIKC-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 133.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.90
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-[[3-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]oxy]cyclobutyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[[1-[[3-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]oxy]cyclobutyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 165371280) is 5-[4-[[1-[[3-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]oxy]cyclobutyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[[1-[[3-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]oxy]cyclobutyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[[1-[[3-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]oxy]cyclobutyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCN(CC6CC(Oc7ncc(-c8ccc9c%10cnccc%10n(C(F)F)c9c8)cc7F)C6)CC5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[4-[[1-[[3-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]oxy]cyclobutyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is MBSYCQKMHFMIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45F3N8O5/c46-36-19-29(28-1-3-32-35-23-49-10-7-37(35)55(45(47)48)39(32)20-28)22-50-42(36)61-31-17-27(18-31)25-52-11-8-26(9-12-52)24-53-13-15-54(16-14-53)30-2-4-33-34(21-30)44(60)56(43(33)59)38-5-6-40(57)51-41(38)58/h1-4,7,10,19-23,26-27,31,38,45H,5-6,8-9,11-18,24-25H2,(H,51,57,58).

What are the key properties of 5-[4-[[1-[[3-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]oxy]cyclobutyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[[1-[[3-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]oxy]cyclobutyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 834.90 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[1-[[3-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-3-fluoro-2-pyridinyl]oxy]cyclobutyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 165371280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).