1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]piperidine-4-carboxamide

C36H39N7O9 — CID 158842686

About 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]piperidine-4-carboxamide

1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]piperidine-4-carboxamide (PubChem CID 158842686) has the molecular formula C36H39N7O9 and a molecular weight of 713.75 g/mol. Its IUPAC name is 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]piperidine-4-carboxamide
• PubChem CID: 158842686
• Molecular Formula: C36H39N7O9
• Molecular Weight: 713.75 g/mol
• Exact Mass: 713.28
• IUPAC Name: 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]piperidine-4-carboxamide
• SMILES: Nc1nnc(-c2ccccc2O)cc1N1CCC(C(=O)NCCOCCOCC(=O)Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C36H39N7O9/c37-32-28(19-26(40-41-32)24-5-1-2-7-29(24)45)42-13-10-21(11-14-42)33(47)38-12-15-51-16-17-52-20-23(44)18-22-4-3-6-25-31(22)36(50)43(35(25)49)27-8-9-30(46)39-34(27)48/h1-7,19,21,27,45H,8-18,20H2,(H2,37,41)(H,38,47)(H,39,46,48)
• InChIKey: IYLFBBUJJLZOFI-UHFFFAOYSA-N
• XLogP: 1.01
• TPSA: 223.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.75
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]piperidine-4-carboxamide?

The IUPAC name of 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]piperidine-4-carboxamide (CID 158842686) is 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]piperidine-4-carboxamide is Nc1nnc(-c2ccccc2O)cc1N1CCC(C(=O)NCCOCCOCC(=O)Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]piperidine-4-carboxamide?

The InChIKey is IYLFBBUJJLZOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O9/c37-32-28(19-26(40-41-32)24-5-1-2-7-29(24)45)42-13-10-21(11-14-42)33(47)38-12-15-51-16-17-52-20-23(44)18-22-4-3-6-25-31(22)36(50)43(35(25)49)27-8-9-30(46)39-34(27)48/h1-7,19,21,27,45H,8-18,20H2,(H2,37,41)(H,38,47)(H,39,46,48).

What are the key properties of 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]piperidine-4-carboxamide?

1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]piperidine-4-carboxamide has a molecular weight of 713.75 g/mol, XLogP of 1.01, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 158842686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).