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

C42H49BrN8O6 — CID 170980214

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

5-[1-[[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 170980214) has the molecular formula C42H49BrN8O6 and a molecular weight of 841.81 g/mol. Its IUPAC name is 5-[1-[[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[1-[[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 170980214
• Molecular Formula: C42H49BrN8O6
• Molecular Weight: 841.81 g/mol
• Exact Mass: 840.30
• IUPAC Name: 5-[1-[[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CN1CC(Nc2cnn(C)c(=O)c2Br)CC(c2ccc(C(=O)N3CCC(CN4CCC(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)C1
• InChI: InChI=1S/C42H49BrN8O6/c1-47-23-30(19-31(24-47)45-34-21-44-48(2)42(57)37(34)43)26-3-5-28(6-4-26)39(54)50-17-11-25(12-18-50)22-49-15-13-27(14-16-49)29-7-8-32-33(20-29)41(56)51(40(32)55)35-9-10-36(52)46-38(35)53/h3-8,20-21,25,27,30-31,35,45H,9-19,22-24H2,1-2H3,(H,46,52,53)
• InChIKey: CMKLTDOQZOXQRC-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 157.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.81
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[1-[[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 170980214) is 5-[1-[[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 5-[1-[[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CN1CC(Nc2cnn(C)c(=O)c2Br)CC(c2ccc(C(=O)N3CCC(CN4CCC(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)C1.

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

The InChIKey is CMKLTDOQZOXQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49BrN8O6/c1-47-23-30(19-31(24-47)45-34-21-44-48(2)42(57)37(34)43)26-3-5-28(6-4-26)39(54)50-17-11-25(12-18-50)22-49-15-13-27(14-16-49)29-7-8-32-33(20-29)41(56)51(40(32)55)35-9-10-36(52)46-38(35)53/h3-8,20-21,25,27,30-31,35,45H,9-19,22-24H2,1-2H3,(H,46,52,53).

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

5-[1-[[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 841.81 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 170980214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).