3-[6-[[4-[(3R,5S)-5-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-1-methylpiperidin-3-yl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C32H35BrN6O5 — CID 170979932

About 3-[6-[[4-[(3R,5S)-5-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-1-methylpiperidin-3-yl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[4-[(3R,5S)-5-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-1-methylpiperidin-3-yl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170979932) has the molecular formula C32H35BrN6O5 and a molecular weight of 663.57 g/mol. Its IUPAC name is 3-[6-[[4-[(3R,5S)-5-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-1-methylpiperidin-3-yl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[4-[(3R,5S)-5-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-1-methylpiperidin-3-yl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170979932
• Molecular Formula: C32H35BrN6O5
• Molecular Weight: 663.57 g/mol
• Exact Mass: 662.19
• IUPAC Name: 3-[6-[[4-[(3R,5S)-5-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-1-methylpiperidin-3-yl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CN1C[C@H](CNc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(COc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cc2)C1
• InChI: InChI=1S/C32H35BrN6O5/c1-37-15-20(13-34-26-14-35-38(2)32(43)29(26)33)11-22(16-37)21-5-3-19(4-6-21)18-44-24-7-8-25-23(12-24)17-39(31(25)42)27-9-10-28(40)36-30(27)41/h3-8,12,14,20,22,27,34H,9-11,13,15-18H2,1-2H3,(H,36,40,41)/t20-,22-,27?/m0/s1
• InChIKey: UKAUKUGBPPXCMI-XNSYOWPESA-N
• XLogP: 3.03
• TPSA: 125.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.57
LogP ≤ 5	3.03
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-[6-[[4-[(3R,5S)-5-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-1-methylpiperidin-3-yl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[4-[(3R,5S)-5-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-1-methylpiperidin-3-yl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170979932) is 3-[6-[[4-[(3R,5S)-5-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-1-methylpiperidin-3-yl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[[4-[(3R,5S)-5-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-1-methylpiperidin-3-yl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN1C[C@H](CNc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(COc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cc2)C1.

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

The InChIKey is UKAUKUGBPPXCMI-XNSYOWPESA-N. The full InChI is InChI=1S/C32H35BrN6O5/c1-37-15-20(13-34-26-14-35-38(2)32(43)29(26)33)11-22(16-37)21-5-3-19(4-6-21)18-44-24-7-8-25-23(12-24)17-39(31(25)42)27-9-10-28(40)36-30(27)41/h3-8,12,14,20,22,27,34H,9-11,13,15-18H2,1-2H3,(H,36,40,41)/t20-,22-,27?/m0/s1.

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

3-[6-[[4-[(3R,5S)-5-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-1-methylpiperidin-3-yl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 663.57 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[4-[(3R,5S)-5-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-1-methylpiperidin-3-yl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170979932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).