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

C37H41N7O3 — CID 177002980

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

3-[4-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 177002980) has the molecular formula C37H41N7O3 and a molecular weight of 631.78 g/mol. Its IUPAC name is 3-[4-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione
• PubChem CID: 177002980
• Molecular Formula: C37H41N7O3
• Molecular Weight: 631.78 g/mol
• Exact Mass: 631.33
• IUPAC Name: 3-[4-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione
• SMILES: Nc1nnc(-c2ccccc2O)cc1-c1ccc(N2CCC(N3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)CC2)cc1
• InChI: InChI=1S/C37H41N7O3/c38-36-31(23-33(41-42-36)30-3-1-2-4-34(30)45)26-7-11-28(12-8-26)44-21-17-29(18-22-44)43-19-15-25(16-20-43)24-5-9-27(10-6-24)39-32-13-14-35(46)40-37(32)47/h1-12,23,25,29,32,39,45H,13-22H2,(H2,38,42)(H,40,46,47)
• InChIKey: IMFFUXVLQNVPPA-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.78
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[4-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 177002980) is 3-[4-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione is Nc1nnc(-c2ccccc2O)cc1-c1ccc(N2CCC(N3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)CC2)cc1.

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

The InChIKey is IMFFUXVLQNVPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N7O3/c38-36-31(23-33(41-42-36)30-3-1-2-4-34(30)45)26-7-11-28(12-8-26)44-21-17-29(18-22-44)43-19-15-25(16-20-43)24-5-9-27(10-6-24)39-32-13-14-35(46)40-37(32)47/h1-12,23,25,29,32,39,45H,13-22H2,(H2,38,42)(H,40,46,47).

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

3-[4-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 631.78 g/mol, XLogP of 5.16, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[1-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidin-4-yl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 177002980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).