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

C36H42ClN7O4 — CID 170978887

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

3-[6-[1-[[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170978887) has the molecular formula C36H42ClN7O4 and a molecular weight of 672.23 g/mol. Its IUPAC name is 3-[6-[1-[[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170978887
• Molecular Formula: C36H42ClN7O4
• Molecular Weight: 672.23 g/mol
• Exact Mass: 671.30
• IUPAC Name: 3-[6-[1-[[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CN1C[C@@H](Nc2cnn(C)c(=O)c2Cl)C[C@@H](c2ccc(CN3CCC(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)C1
• InChI: InChI=1S/C36H42ClN7O4/c1-41-19-26(16-28(21-41)39-30-17-38-42(2)36(48)33(30)37)23-5-3-22(4-6-23)18-43-13-11-24(12-14-43)25-7-8-29-27(15-25)20-44(35(29)47)31-9-10-32(45)40-34(31)46/h3-8,15,17,24,26,28,31,39H,9-14,16,18-21H2,1-2H3,(H,40,45,46)/t26-,28+,31?/m1/s1
• InChIKey: XMGDFDSELFEZLP-NAHHUDALSA-N
• XLogP: 3.47
• TPSA: 119.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.23
LogP ≤ 5	3.47
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-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170978887) is 3-[6-[1-[[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-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-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN1C[C@@H](Nc2cnn(C)c(=O)c2Cl)C[C@@H](c2ccc(CN3CCC(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)C1.

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

The InChIKey is XMGDFDSELFEZLP-NAHHUDALSA-N. The full InChI is InChI=1S/C36H42ClN7O4/c1-41-19-26(16-28(21-41)39-30-17-38-42(2)36(48)33(30)37)23-5-3-22(4-6-23)18-43-13-11-24(12-14-43)25-7-8-29-27(15-25)20-44(35(29)47)31-9-10-32(45)40-34(31)46/h3-8,15,17,24,26,28,31,39H,9-14,16,18-21H2,1-2H3,(H,40,45,46)/t26-,28+,31?/m1/s1.

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

3-[6-[1-[[4-[(3S,5S)-5-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 672.23 g/mol, XLogP of 3.47, 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-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170978887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).