3-[[5-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]-2-pyridinyl]oxy]piperidine-2,6-dione

C36H39N7O4 — CID 177002944

About 3-[[5-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]-2-pyridinyl]oxy]piperidine-2,6-dione

3-[[5-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]-2-pyridinyl]oxy]piperidine-2,6-dione (PubChem CID 177002944) has the molecular formula C36H39N7O4 and a molecular weight of 633.75 g/mol. Its IUPAC name is 3-[[5-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]-2-pyridinyl]oxy]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[[5-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]-2-pyridinyl]oxy]piperidine-2,6-dione
• PubChem CID: 177002944
• Molecular Formula: C36H39N7O4
• Molecular Weight: 633.75 g/mol
• Exact Mass: 633.31
• IUPAC Name: 3-[[5-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]-2-pyridinyl]oxy]piperidine-2,6-dione
• SMILES: Nc1nnc(-c2ccccc2O)cc1-c1ccc(N2CCC(N3CCC(c4ccc(OC5CCC(=O)NC5=O)nc4)CC3)CC2)cc1
• InChI: InChI=1S/C36H39N7O4/c37-35-29(21-30(40-41-35)28-3-1-2-4-31(28)44)24-5-8-26(9-6-24)43-19-15-27(16-20-43)42-17-13-23(14-18-42)25-7-12-34(38-22-25)47-32-10-11-33(45)39-36(32)46/h1-9,12,21-23,27,32,44H,10-11,13-20H2,(H2,37,41)(H,39,45,46)
• InChIKey: UJQQAXPYOLUCMS-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 146.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.75
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]-2-pyridinyl]oxy]piperidine-2,6-dione?

The IUPAC name of 3-[[5-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]-2-pyridinyl]oxy]piperidine-2,6-dione (CID 177002944) is 3-[[5-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]-2-pyridinyl]oxy]piperidine-2,6-dione.

What is the SMILES notation for 3-[[5-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]-2-pyridinyl]oxy]piperidine-2,6-dione?

The canonical SMILES for 3-[[5-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]-2-pyridinyl]oxy]piperidine-2,6-dione is Nc1nnc(-c2ccccc2O)cc1-c1ccc(N2CCC(N3CCC(c4ccc(OC5CCC(=O)NC5=O)nc4)CC3)CC2)cc1.

What is the InChIKey of 3-[[5-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]-2-pyridinyl]oxy]piperidine-2,6-dione?

The InChIKey is UJQQAXPYOLUCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O4/c37-35-29(21-30(40-41-35)28-3-1-2-4-31(28)44)24-5-8-26(9-6-24)43-19-15-27(16-20-43)42-17-13-23(14-18-42)25-7-12-34(38-22-25)47-32-10-11-33(45)39-36(32)46/h1-9,12,21-23,27,32,44H,10-11,13-20H2,(H2,37,41)(H,39,45,46).

What are the key properties of 3-[[5-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]-2-pyridinyl]oxy]piperidine-2,6-dione?

3-[[5-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]-2-pyridinyl]oxy]piperidine-2,6-dione has a molecular weight of 633.75 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]-2-pyridinyl]oxy]piperidine-2,6-dione is sourced from PubChem (CID 177002944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).