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

C38H40N8O6 — CID 168740722

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

4-[4-[2-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 168740722) has the molecular formula C38H40N8O6 and a molecular weight of 704.79 g/mol. Its IUPAC name is 4-[4-[2-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[4-[2-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 168740722
• Molecular Formula: C38H40N8O6
• Molecular Weight: 704.79 g/mol
• Exact Mass: 704.31
• IUPAC Name: 4-[4-[2-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Nc1nnc(-c2ccccc2O)cc1OCCc1ccc(CNCCN2CCN(c3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1
• InChI: InChI=1S/C38H40N8O6/c39-35-32(22-28(42-43-35)26-4-1-2-7-31(26)47)52-21-14-24-8-10-25(11-9-24)23-40-15-16-44-17-19-45(20-18-44)29-6-3-5-27-34(29)38(51)46(37(27)50)30-12-13-33(48)41-36(30)49/h1-11,22,30,40,47H,12-21,23H2,(H2,39,43)(H,41,48,49)
• InChIKey: WRLQSKAVJMVEOC-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.79
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[4-[2-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[4-[2-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 168740722) is 4-[4-[2-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 4-[4-[2-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1nnc(-c2ccccc2O)cc1OCCc1ccc(CNCCN2CCN(c3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1.

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

The InChIKey is WRLQSKAVJMVEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N8O6/c39-35-32(22-28(42-43-35)26-4-1-2-7-31(26)47)52-21-14-24-8-10-25(11-9-24)23-40-15-16-44-17-19-45(20-18-44)29-6-3-5-27-34(29)38(51)46(37(27)50)30-12-13-33(48)41-36(30)49/h1-11,22,30,40,47H,12-21,23H2,(H2,39,43)(H,41,48,49).

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

4-[4-[2-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 704.79 g/mol, XLogP of 2.37, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methylamino]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 168740722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).