3-[4-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione

C37H42N8O3 — CID 170625631

About 3-[4-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione

3-[4-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione (PubChem CID 170625631) has the molecular formula C37H42N8O3 and a molecular weight of 646.80 g/mol. Its IUPAC name is 3-[4-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione
• PubChem CID: 170625631
• Molecular Formula: C37H42N8O3
• Molecular Weight: 646.80 g/mol
• Exact Mass: 646.34
• IUPAC Name: 3-[4-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione
• SMILES: Nc1nnc(-c2ccccc2O)cc1-c1cnn(C2CCN(C3CCC(c4cccc5c4CCN5C4CCC(=O)NC4=O)CC3)CC2)c1
• InChI: InChI=1S/C37H42N8O3/c38-36-30(20-31(41-42-36)29-4-1-2-7-34(29)46)24-21-39-45(22-24)26-14-17-43(18-15-26)25-10-8-23(9-11-25)27-5-3-6-32-28(27)16-19-44(32)33-12-13-35(47)40-37(33)48/h1-7,20-23,25-26,33,46H,8-19H2,(H2,38,42)(H,40,47,48)
• InChIKey: XEXPMZRWEAWDEH-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 142.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.80
LogP ≤ 5	4.83
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-[4-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione (CID 170625631) is 3-[4-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione is Nc1nnc(-c2ccccc2O)cc1-c1cnn(C2CCN(C3CCC(c4cccc5c4CCN5C4CCC(=O)NC4=O)CC3)CC2)c1.

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

The InChIKey is XEXPMZRWEAWDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N8O3/c38-36-30(20-31(41-42-36)29-4-1-2-7-34(29)46)24-21-39-45(22-24)26-14-17-43(18-15-26)25-10-8-23(9-11-25)27-5-3-6-32-28(27)16-19-44(32)33-12-13-35(47)40-37(33)48/h1-7,20-23,25-26,33,46H,8-19H2,(H2,38,42)(H,40,47,48).

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

3-[4-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione has a molecular weight of 646.80 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroindol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170625631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).