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

C32H43BrN8O4 — CID 170978829

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

3-[4-[1-[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]piperazin-1-yl]piperidine-2,6-dione (PubChem CID 170978829) has the molecular formula C32H43BrN8O4 and a molecular weight of 683.65 g/mol. Its IUPAC name is 3-[4-[1-[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]piperazin-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]piperazin-1-yl]piperidine-2,6-dione
• PubChem CID: 170978829
• Molecular Formula: C32H43BrN8O4
• Molecular Weight: 683.65 g/mol
• Exact Mass: 682.26
• IUPAC Name: 3-[4-[1-[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]piperazin-1-yl]piperidine-2,6-dione
• SMILES: CN1C[C@@H](Nc2cnn(C)c(=O)c2Br)C[C@@H](c2ccc(C(=O)N3CCC(N4CCN(C5CCC(=O)NC5=O)CC4)CC3)cc2)C1
• InChI: InChI=1S/C32H43BrN8O4/c1-37-19-23(17-24(20-37)35-26-18-34-38(2)32(45)29(26)33)21-3-5-22(6-4-21)31(44)41-11-9-25(10-12-41)39-13-15-40(16-14-39)27-7-8-28(42)36-30(27)43/h3-6,18,23-25,27,35H,7-17,19-20H2,1-2H3,(H,36,42,43)/t23-,24+,27?/m1/s1
• InChIKey: NTDMFRNVVUHOCM-AVPLEESXSA-N
• XLogP: 1.47
• TPSA: 123.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.65
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	2
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-[1-[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]piperazin-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]piperazin-1-yl]piperidine-2,6-dione (CID 170978829) is 3-[4-[1-[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]piperazin-1-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[1-[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]piperazin-1-yl]piperidine-2,6-dione is CN1C[C@@H](Nc2cnn(C)c(=O)c2Br)C[C@@H](c2ccc(C(=O)N3CCC(N4CCN(C5CCC(=O)NC5=O)CC4)CC3)cc2)C1.

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

The InChIKey is NTDMFRNVVUHOCM-AVPLEESXSA-N. The full InChI is InChI=1S/C32H43BrN8O4/c1-37-19-23(17-24(20-37)35-26-18-34-38(2)32(45)29(26)33)21-3-5-22(6-4-21)31(44)41-11-9-25(10-12-41)39-13-15-40(16-14-39)27-7-8-28(42)36-30(27)43/h3-6,18,23-25,27,35H,7-17,19-20H2,1-2H3,(H,36,42,43)/t23-,24+,27?/m1/s1.

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

3-[4-[1-[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]piperazin-1-yl]piperidine-2,6-dione has a molecular weight of 683.65 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]piperazin-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170978829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).