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

C34H34BrN7O6 — CID 170979192

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

5-[1-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]azetidin-3-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 170979192) has the molecular formula C34H34BrN7O6 and a molecular weight of 716.59 g/mol. Its IUPAC name is 5-[1-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]azetidin-3-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[1-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]azetidin-3-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 170979192
• Molecular Formula: C34H34BrN7O6
• Molecular Weight: 716.59 g/mol
• Exact Mass: 715.18
• IUPAC Name: 5-[1-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]azetidin-3-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)N3CC(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)cc2)C1
• InChI: InChI=1S/C34H34BrN7O6/c1-39-14-21(11-23(17-39)37-26-13-36-40(2)34(48)29(26)35)18-3-5-19(6-4-18)31(45)41-15-22(16-41)20-7-8-24-25(12-20)33(47)42(32(24)46)27-9-10-28(43)38-30(27)44/h3-8,12-13,21-23,27,37H,9-11,14-17H2,1-2H3,(H,38,43,44)/t21-,23+,27?/m0/s1
• InChIKey: GFMNDGKSQYEMIQ-NVJHJAMWSA-N
• XLogP: 2.08
• TPSA: 154.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.59
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[1-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]azetidin-3-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 170979192) is 5-[1-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]azetidin-3-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 5-[1-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]azetidin-3-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)N3CC(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)cc2)C1.

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

The InChIKey is GFMNDGKSQYEMIQ-NVJHJAMWSA-N. The full InChI is InChI=1S/C34H34BrN7O6/c1-39-14-21(11-23(17-39)37-26-13-36-40(2)34(48)29(26)35)18-3-5-19(6-4-18)31(45)41-15-22(16-41)20-7-8-24-25(12-20)33(47)42(32(24)46)27-9-10-28(43)38-30(27)44/h3-8,12-13,21-23,27,37H,9-11,14-17H2,1-2H3,(H,38,43,44)/t21-,23+,27?/m0/s1.

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

5-[1-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]azetidin-3-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 716.59 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]azetidin-3-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 170979192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).