4-[5-[[4-[2-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C37H37FN6O7 — CID 168740589

About 4-[5-[[4-[2-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[5-[[4-[2-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 168740589) has the molecular formula C37H37FN6O7 and a molecular weight of 696.74 g/mol. Its IUPAC name is 4-[5-[[4-[2-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[5-[[4-[2-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 168740589
• Molecular Formula: C37H37FN6O7
• Molecular Weight: 696.74 g/mol
• Exact Mass: 696.27
• IUPAC Name: 4-[5-[[4-[2-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Nc1nnc(-c2cc(F)ccc2O)cc1OCCc1ccc(CNCCCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
• InChI: InChI=1S/C37H37FN6O7/c38-24-11-13-29(45)26(19-24)27-20-31(34(39)43-42-27)51-18-15-22-7-9-23(10-8-22)21-40-16-2-1-3-17-50-30-6-4-5-25-33(30)37(49)44(36(25)48)28-12-14-32(46)41-35(28)47/h4-11,13,19-20,28,40,45H,1-3,12,14-18,21H2,(H2,39,43)(H,41,46,47)
• InChIKey: SMGJXRLBHMOXJK-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 186.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.74
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	4
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 4-[5-[[4-[2-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[5-[[4-[2-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 168740589) is 4-[5-[[4-[2-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[5-[[4-[2-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[5-[[4-[2-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1nnc(-c2cc(F)ccc2O)cc1OCCc1ccc(CNCCCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1.

What is the InChIKey of 4-[5-[[4-[2-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is SMGJXRLBHMOXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN6O7/c38-24-11-13-29(45)26(19-24)27-20-31(34(39)43-42-27)51-18-15-22-7-9-23(10-8-22)21-40-16-2-1-3-17-50-30-6-4-5-25-33(30)37(49)44(36(25)48)28-12-14-32(46)41-35(28)47/h4-11,13,19-20,28,40,45H,1-3,12,14-18,21H2,(H2,39,43)(H,41,46,47).

What are the key properties of 4-[5-[[4-[2-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[5-[[4-[2-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 696.74 g/mol, XLogP of 3.93, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[4-[2-[3-amino-6-(5-fluoro-2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 168740589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).