5-[4-[1-[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C40H46BrN9O6 — CID 170978572

About 5-[4-[1-[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[1-[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 170978572) has the molecular formula C40H46BrN9O6 and a molecular weight of 828.77 g/mol. Its IUPAC name is 5-[4-[1-[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[1-[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 170978572
• Molecular Formula: C40H46BrN9O6
• Molecular Weight: 828.77 g/mol
• Exact Mass: 827.28
• IUPAC Name: 5-[4-[1-[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CN1C[C@@H](Nc2cnn(C)c(=O)c2Br)C[C@@H](c2ccc(C(=O)N3CCC(N4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)C1
• InChI: InChI=1S/C40H46BrN9O6/c1-45-22-26(19-27(23-45)43-32-21-42-46(2)40(56)35(32)41)24-3-5-25(6-4-24)37(53)49-13-11-28(12-14-49)47-15-17-48(18-16-47)29-7-8-30-31(20-29)39(55)50(38(30)54)33-9-10-34(51)44-36(33)52/h3-8,20-21,26-28,33,43H,9-19,22-23H2,1-2H3,(H,44,51,52)/t26-,27+,33?/m1/s1
• InChIKey: XFRFJOBAKHDKBZ-ZENVFQASSA-N
• XLogP: 2.27
• TPSA: 160.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.77
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[1-[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 170978572) is 5-[4-[1-[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[1-[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[1-[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CN1C[C@@H](Nc2cnn(C)c(=O)c2Br)C[C@@H](c2ccc(C(=O)N3CCC(N4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)C1.

What is the InChIKey of 5-[4-[1-[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is XFRFJOBAKHDKBZ-ZENVFQASSA-N. The full InChI is InChI=1S/C40H46BrN9O6/c1-45-22-26(19-27(23-45)43-32-21-42-46(2)40(56)35(32)41)24-3-5-25(6-4-24)37(53)49-13-11-28(12-14-49)47-15-17-48(18-16-47)29-7-8-30-31(20-29)39(55)50(38(30)54)33-9-10-34(51)44-36(33)52/h3-8,20-21,26-28,33,43H,9-19,22-23H2,1-2H3,(H,44,51,52)/t26-,27+,33?/m1/s1.

What are the key properties of 5-[4-[1-[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[1-[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 828.77 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1-[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 170978572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).