3-[4-[2-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]piperidine-2,6-dione

C36H44BrN7O3 — CID 170980163

About 3-[4-[2-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]piperidine-2,6-dione

3-[4-[2-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]piperidine-2,6-dione (PubChem CID 170980163) has the molecular formula C36H44BrN7O3 and a molecular weight of 702.70 g/mol. Its IUPAC name is 3-[4-[2-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[2-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 170980163
• Molecular Formula: C36H44BrN7O3
• Molecular Weight: 702.70 g/mol
• Exact Mass: 701.27
• IUPAC Name: 3-[4-[2-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]piperidine-2,6-dione
• SMILES: CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(CN3CC4(CCN(c5ccc(C6CCC(=O)NC6=O)cc5)CC4)C3)cc2)C1
• InChI: InChI=1S/C36H44BrN7O3/c1-41-20-27(17-28(21-41)39-31-18-38-42(2)35(47)33(31)37)25-5-3-24(4-6-25)19-43-22-36(23-43)13-15-44(16-14-36)29-9-7-26(8-10-29)30-11-12-32(45)40-34(30)46/h3-10,18,27-28,30,39H,11-17,19-23H2,1-2H3,(H,40,45,46)/t27-,28+,30?/m0/s1
• InChIKey: WPQUDNORGOAFKA-VXLAJHQFSA-N
• XLogP: 4.07
• TPSA: 102.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.70
LogP ≤ 5	4.07
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-[2-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[2-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]piperidine-2,6-dione (CID 170980163) is 3-[4-[2-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[2-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[2-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]piperidine-2,6-dione is CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(CN3CC4(CCN(c5ccc(C6CCC(=O)NC6=O)cc5)CC4)C3)cc2)C1.

What is the InChIKey of 3-[4-[2-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]piperidine-2,6-dione?

The InChIKey is WPQUDNORGOAFKA-VXLAJHQFSA-N. The full InChI is InChI=1S/C36H44BrN7O3/c1-41-20-27(17-28(21-41)39-31-18-38-42(2)35(47)33(31)37)25-5-3-24(4-6-25)19-43-22-36(23-43)13-15-44(16-14-36)29-9-7-26(8-10-29)30-11-12-32(45)40-34(30)46/h3-10,18,27-28,30,39H,11-17,19-23H2,1-2H3,(H,40,45,46)/t27-,28+,30?/m0/s1.

What are the key properties of 3-[4-[2-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]piperidine-2,6-dione?

3-[4-[2-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]piperidine-2,6-dione has a molecular weight of 702.70 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 170980163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).