4-[3-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperidin-4-yl]oxycyclobutyl]oxy-2-fluoro-N-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]benzamide

C49H54FN7O8 — CID 146420632

About 4-[3-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperidin-4-yl]oxycyclobutyl]oxy-2-fluoro-N-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]benzamide

4-[3-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperidin-4-yl]oxycyclobutyl]oxy-2-fluoro-N-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]benzamide (PubChem CID 146420632) has the molecular formula C49H54FN7O8 and a molecular weight of 888.01 g/mol. Its IUPAC name is 4-[3-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperidin-4-yl]oxycyclobutyl]oxy-2-fluoro-N-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperidin-4-yl]oxycyclobutyl]oxy-2-fluoro-N-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]benzamide
• PubChem CID: 146420632
• Molecular Formula: C49H54FN7O8
• Molecular Weight: 888.01 g/mol
• Exact Mass: 887.40
• IUPAC Name: 4-[3-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperidin-4-yl]oxycyclobutyl]oxy-2-fluoro-N-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]benzamide
• SMILES: O=C1CCC(N2C(=O)c3ccc(OCCCCCN4CCC(OC5CC(Oc6ccc(C(=O)Nc7ccc(N8CCN(c9ccccn9)CC8)cc7)c(F)c6)C5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C49H54FN7O8/c50-42-31-36(12-14-40(42)46(59)52-32-7-9-33(10-8-32)55-23-25-56(26-24-55)44-6-2-3-19-51-44)65-38-28-37(29-38)64-34-17-21-54(22-18-34)20-4-1-5-27-63-35-11-13-39-41(30-35)49(62)57(48(39)61)43-15-16-45(58)53-47(43)60/h2-3,6-14,19,30-31,34,37-38,43H,1,4-5,15-18,20-29H2,(H,52,59)(H,53,58,60)
• InChIKey: ZDEFHOHJPXEJSU-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 162.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.01
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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 4-[3-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperidin-4-yl]oxycyclobutyl]oxy-2-fluoro-N-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]benzamide?

The IUPAC name of 4-[3-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperidin-4-yl]oxycyclobutyl]oxy-2-fluoro-N-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]benzamide (CID 146420632) is 4-[3-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperidin-4-yl]oxycyclobutyl]oxy-2-fluoro-N-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]benzamide.

What is the SMILES notation for 4-[3-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperidin-4-yl]oxycyclobutyl]oxy-2-fluoro-N-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]benzamide?

The canonical SMILES for 4-[3-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperidin-4-yl]oxycyclobutyl]oxy-2-fluoro-N-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]benzamide is O=C1CCC(N2C(=O)c3ccc(OCCCCCN4CCC(OC5CC(Oc6ccc(C(=O)Nc7ccc(N8CCN(c9ccccn9)CC8)cc7)c(F)c6)C5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 4-[3-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperidin-4-yl]oxycyclobutyl]oxy-2-fluoro-N-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]benzamide?

The InChIKey is ZDEFHOHJPXEJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54FN7O8/c50-42-31-36(12-14-40(42)46(59)52-32-7-9-33(10-8-32)55-23-25-56(26-24-55)44-6-2-3-19-51-44)65-38-28-37(29-38)64-34-17-21-54(22-18-34)20-4-1-5-27-63-35-11-13-39-41(30-35)49(62)57(48(39)61)43-15-16-45(58)53-47(43)60/h2-3,6-14,19,30-31,34,37-38,43H,1,4-5,15-18,20-29H2,(H,52,59)(H,53,58,60).

What are the key properties of 4-[3-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperidin-4-yl]oxycyclobutyl]oxy-2-fluoro-N-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]benzamide?

4-[3-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperidin-4-yl]oxycyclobutyl]oxy-2-fluoro-N-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]benzamide has a molecular weight of 888.01 g/mol, XLogP of 5.84, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperidin-4-yl]oxycyclobutyl]oxy-2-fluoro-N-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 146420632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).