3-[4-[7-[[4-[(3R)-5-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-1-methylpiperidin-3-yl]phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]piperidine-2,6-dione

C37H46BrN7O3 — CID 170979768

About 3-[4-[7-[[4-[(3R)-5-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-1-methylpiperidin-3-yl]phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]piperidine-2,6-dione

3-[4-[7-[[4-[(3R)-5-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-1-methylpiperidin-3-yl]phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]piperidine-2,6-dione (PubChem CID 170979768) has the molecular formula C37H46BrN7O3 and a molecular weight of 716.73 g/mol. Its IUPAC name is 3-[4-[7-[[4-[(3R)-5-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-1-methylpiperidin-3-yl]phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[7-[[4-[(3R)-5-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-1-methylpiperidin-3-yl]phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 170979768
• Molecular Formula: C37H46BrN7O3
• Molecular Weight: 716.73 g/mol
• Exact Mass: 715.28
• IUPAC Name: 3-[4-[7-[[4-[(3R)-5-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-1-methylpiperidin-3-yl]phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]piperidine-2,6-dione
• SMILES: CN1CC(CNc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(CN3CCC4(CCN(c5ccc(C6CCC(=O)NC6=O)cc5)C4)C3)cc2)C1
• InChI: InChI=1S/C37H46BrN7O3/c1-42-20-26(18-39-32-19-40-43(2)36(48)34(32)38)17-29(22-42)27-5-3-25(4-6-27)21-44-15-13-37(23-44)14-16-45(24-37)30-9-7-28(8-10-30)31-11-12-33(46)41-35(31)47/h3-10,19,26,29,31,39H,11-18,20-24H2,1-2H3,(H,41,46,47)/t26?,29-,31?,37?/m0/s1
• InChIKey: PLLOIVBYNDVUGX-QFLXJITHSA-N
• XLogP: 4.31
• TPSA: 102.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.73
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-[[4-[(3R)-5-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-1-methylpiperidin-3-yl]phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[7-[[4-[(3R)-5-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-1-methylpiperidin-3-yl]phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]piperidine-2,6-dione (CID 170979768) is 3-[4-[7-[[4-[(3R)-5-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-1-methylpiperidin-3-yl]phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[7-[[4-[(3R)-5-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-1-methylpiperidin-3-yl]phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[7-[[4-[(3R)-5-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-1-methylpiperidin-3-yl]phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]piperidine-2,6-dione is CN1CC(CNc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(CN3CCC4(CCN(c5ccc(C6CCC(=O)NC6=O)cc5)C4)C3)cc2)C1.

What is the InChIKey of 3-[4-[7-[[4-[(3R)-5-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-1-methylpiperidin-3-yl]phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]piperidine-2,6-dione?

The InChIKey is PLLOIVBYNDVUGX-QFLXJITHSA-N. The full InChI is InChI=1S/C37H46BrN7O3/c1-42-20-26(18-39-32-19-40-43(2)36(48)34(32)38)17-29(22-42)27-5-3-25(4-6-27)21-44-15-13-37(23-44)14-16-45(24-37)30-9-7-28(8-10-30)31-11-12-33(46)41-35(31)47/h3-10,19,26,29,31,39H,11-18,20-24H2,1-2H3,(H,41,46,47)/t26?,29-,31?,37?/m0/s1.

What are the key properties of 3-[4-[7-[[4-[(3R)-5-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-1-methylpiperidin-3-yl]phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]piperidine-2,6-dione?

3-[4-[7-[[4-[(3R)-5-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-1-methylpiperidin-3-yl]phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]piperidine-2,6-dione has a molecular weight of 716.73 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[7-[[4-[(3R)-5-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-1-methylpiperidin-3-yl]phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 170979768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).