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

C34H40BrN7O4 — CID 170979935

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

3-[4-[[4-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]methyl]phenyl]piperidine-2,6-dione (PubChem CID 170979935) has the molecular formula C34H40BrN7O4 and a molecular weight of 690.64 g/mol. Its IUPAC name is 3-[4-[[4-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]methyl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[[4-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]methyl]phenyl]piperidine-2,6-dione
• PubChem CID: 170979935
• Molecular Formula: C34H40BrN7O4
• Molecular Weight: 690.64 g/mol
• Exact Mass: 689.23
• IUPAC Name: 3-[4-[[4-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]methyl]phenyl]piperidine-2,6-dione
• SMILES: CN1CC(Nc2cnn(C)c(=O)c2Br)CC(c2ccc(C(=O)N3CCN(Cc4ccc(C5CCC(=O)NC5=O)cc4)CC3)cc2)C1
• InChI: InChI=1S/C34H40BrN7O4/c1-39-20-26(17-27(21-39)37-29-18-36-40(2)34(46)31(29)35)23-7-9-25(10-8-23)33(45)42-15-13-41(14-16-42)19-22-3-5-24(6-4-22)28-11-12-30(43)38-32(28)44/h3-10,18,26-28,37H,11-17,19-21H2,1-2H3,(H,38,43,44)
• InChIKey: FZQDFYGYKSLUPM-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 119.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.64
LogP ≤ 5	2.92
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-[4-[[4-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]methyl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[[4-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]methyl]phenyl]piperidine-2,6-dione (CID 170979935) is 3-[4-[[4-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]methyl]phenyl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[[4-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]methyl]phenyl]piperidine-2,6-dione is CN1CC(Nc2cnn(C)c(=O)c2Br)CC(c2ccc(C(=O)N3CCN(Cc4ccc(C5CCC(=O)NC5=O)cc4)CC3)cc2)C1.

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

The InChIKey is FZQDFYGYKSLUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40BrN7O4/c1-39-20-26(17-27(21-39)37-29-18-36-40(2)34(46)31(29)35)23-7-9-25(10-8-23)33(45)42-15-13-41(14-16-42)19-22-3-5-24(6-4-22)28-11-12-30(43)38-32(28)44/h3-10,18,26-28,37H,11-17,19-21H2,1-2H3,(H,38,43,44).

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

3-[4-[[4-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]methyl]phenyl]piperidine-2,6-dione has a molecular weight of 690.64 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]methyl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 170979935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).