4-[3-[1-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]azetidin-3-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C38H38N6O7 — CID 168740556

About 4-[3-[1-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]azetidin-3-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[3-[1-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]azetidin-3-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 168740556) has the molecular formula C38H38N6O7 and a molecular weight of 690.76 g/mol. Its IUPAC name is 4-[3-[1-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]azetidin-3-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[3-[1-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]azetidin-3-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 168740556
• Molecular Formula: C38H38N6O7
• Molecular Weight: 690.76 g/mol
• Exact Mass: 690.28
• IUPAC Name: 4-[3-[1-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]azetidin-3-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Nc1nnc(-c2ccccc2O)cc1OCCc1ccc(CN2CC(CCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)cc1
• InChI: InChI=1S/C38H38N6O7/c39-35-32(19-28(41-42-35)26-6-1-2-8-30(26)45)51-18-16-23-10-12-24(13-11-23)20-43-21-25(22-43)5-4-17-50-31-9-3-7-27-34(31)38(49)44(37(27)48)29-14-15-33(46)40-36(29)47/h1-3,6-13,19,25,29,45H,4-5,14-18,20-22H2,(H2,39,42)(H,40,46,47)
• InChIKey: GDEOYOOIMMXQCB-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 177.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.76
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
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-[3-[1-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]azetidin-3-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[3-[1-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]azetidin-3-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 168740556) is 4-[3-[1-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]azetidin-3-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[3-[1-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]azetidin-3-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[3-[1-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]azetidin-3-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1nnc(-c2ccccc2O)cc1OCCc1ccc(CN2CC(CCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)cc1.

What is the InChIKey of 4-[3-[1-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]azetidin-3-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is GDEOYOOIMMXQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N6O7/c39-35-32(19-28(41-42-35)26-6-1-2-8-30(26)45)51-18-16-23-10-12-24(13-11-23)20-43-21-25(22-43)5-4-17-50-31-9-3-7-27-34(31)38(49)44(37(27)48)29-14-15-33(46)40-36(29)47/h1-3,6-13,19,25,29,45H,4-5,14-18,20-22H2,(H2,39,42)(H,40,46,47).

What are the key properties of 4-[3-[1-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]azetidin-3-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[3-[1-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]azetidin-3-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 690.76 g/mol, XLogP of 3.75, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]azetidin-3-yl]propoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 168740556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).