3-[3-[4-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione

C33H40BrN7O3 — CID 170979623

About 3-[3-[4-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione

3-[3-[4-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 170979623) has the molecular formula C33H40BrN7O3 and a molecular weight of 662.63 g/mol. Its IUPAC name is 3-[3-[4-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-[4-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 170979623
• Molecular Formula: C33H40BrN7O3
• Molecular Weight: 662.63 g/mol
• Exact Mass: 661.24
• IUPAC Name: 3-[3-[4-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: CN1C[C@@H](Nc2cnn(C)c(=O)c2Br)C[C@@H](c2ccc(CN3CCN(c4cccc(C5CCC(=O)NC5=O)c4)CC3)cc2)C1
• InChI: InChI=1S/C33H40BrN7O3/c1-38-20-25(16-26(21-38)36-29-18-35-39(2)33(44)31(29)34)23-8-6-22(7-9-23)19-40-12-14-41(15-13-40)27-5-3-4-24(17-27)28-10-11-30(42)37-32(28)43/h3-9,17-18,25-26,28,36H,10-16,19-21H2,1-2H3,(H,37,42,43)/t25-,26+,28?/m1/s1
• InChIKey: OKFFETJJUYGACW-OQKNHUCHSA-N
• XLogP: 3.29
• TPSA: 102.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.63
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
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-[3-[4-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[3-[4-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione (CID 170979623) is 3-[3-[4-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[3-[4-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[3-[4-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione is CN1C[C@@H](Nc2cnn(C)c(=O)c2Br)C[C@@H](c2ccc(CN3CCN(c4cccc(C5CCC(=O)NC5=O)c4)CC3)cc2)C1.

What is the InChIKey of 3-[3-[4-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?

The InChIKey is OKFFETJJUYGACW-OQKNHUCHSA-N. The full InChI is InChI=1S/C33H40BrN7O3/c1-38-20-25(16-26(21-38)36-29-18-35-39(2)33(44)31(29)34)23-8-6-22(7-9-23)19-40-12-14-41(15-13-40)27-5-3-4-24(17-27)28-10-11-30(42)37-32(28)43/h3-9,17-18,25-26,28,36H,10-16,19-21H2,1-2H3,(H,37,42,43)/t25-,26+,28?/m1/s1.

What are the key properties of 3-[3-[4-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?

3-[3-[4-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 662.63 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 170979623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).