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

C34H38BrN7O4 — CID 170979962

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

3-[6-[1-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170979962) has the molecular formula C34H38BrN7O4 and a molecular weight of 688.63 g/mol. Its IUPAC name is 3-[6-[1-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170979962
• Molecular Formula: C34H38BrN7O4
• Molecular Weight: 688.63 g/mol
• Exact Mass: 687.22
• IUPAC Name: 3-[6-[1-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CN1C[C@@H](Nc2cnn(C)c(=O)c2Br)C[C@@H](c2ccc(CN3CC(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)C3)cc2)C1
• InChI: InChI=1S/C34H38BrN7O4/c1-39-15-23(12-26(19-39)37-28-13-36-40(2)34(46)31(28)35)21-5-3-20(4-6-21)14-41-16-25(17-41)22-7-8-27-24(11-22)18-42(33(27)45)29-9-10-30(43)38-32(29)44/h3-8,11,13,23,25-26,29,37H,9-10,12,14-19H2,1-2H3,(H,38,43,44)/t23-,26+,29?/m1/s1
• InChIKey: HUMUCCNOPPUBLY-HINCYUDBSA-N
• XLogP: 2.80
• 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	688.63
LogP ≤ 5	2.80
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-[1-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170979962) is 3-[6-[1-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[1-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN1C[C@@H](Nc2cnn(C)c(=O)c2Br)C[C@@H](c2ccc(CN3CC(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)C3)cc2)C1.

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

The InChIKey is HUMUCCNOPPUBLY-HINCYUDBSA-N. The full InChI is InChI=1S/C34H38BrN7O4/c1-39-15-23(12-26(19-39)37-28-13-36-40(2)34(46)31(28)35)21-5-3-20(4-6-21)14-41-16-25(17-41)22-7-8-27-24(11-22)18-42(33(27)45)29-9-10-30(43)38-32(29)44/h3-8,11,13,23,25-26,29,37H,9-10,12,14-19H2,1-2H3,(H,38,43,44)/t23-,26+,29?/m1/s1.

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

3-[6-[1-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 688.63 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]azetidin-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170979962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).