tert-butyl 3-[5-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate

C36H40BrN7O7 — CID 170979395

About tert-butyl 3-[5-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate

tert-butyl 3-[5-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate (PubChem CID 170979395) has the molecular formula C36H40BrN7O7 and a molecular weight of 762.66 g/mol. Its IUPAC name is tert-butyl 3-[5-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
• PubChem CID: 170979395
• Molecular Formula: C36H40BrN7O7
• Molecular Weight: 762.66 g/mol
• Exact Mass: 761.22
• IUPAC Name: tert-butyl 3-[5-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
• SMILES: CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(CNc3ccc4c(c3)C(=O)N(C3CCC(=O)N(C(=O)OC(C)(C)C)C3=O)C4=O)cc2)C1
• InChI: InChI=1S/C36H40BrN7O7/c1-36(2,3)51-35(50)44-29(45)13-12-28(33(44)48)43-31(46)25-11-10-23(15-26(25)32(43)47)38-16-20-6-8-21(9-7-20)22-14-24(19-41(4)18-22)40-27-17-39-42(5)34(49)30(27)37/h6-11,15,17,22,24,28,38,40H,12-14,16,18-19H2,1-5H3/t22-,24+,28?/m0/s1
• InChIKey: GQFSOCCNOTWPIT-HVBUIPPTSA-N
• XLogP: 4.10
• TPSA: 163.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.66
LogP ≤ 5	4.10
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 tert-butyl 3-[5-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[5-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate (CID 170979395) is tert-butyl 3-[5-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[5-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[5-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate is CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(CNc3ccc4c(c3)C(=O)N(C3CCC(=O)N(C(=O)OC(C)(C)C)C3=O)C4=O)cc2)C1.

What is the InChIKey of tert-butyl 3-[5-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate?

The InChIKey is GQFSOCCNOTWPIT-HVBUIPPTSA-N. The full InChI is InChI=1S/C36H40BrN7O7/c1-36(2,3)51-35(50)44-29(45)13-12-28(33(44)48)43-31(46)25-11-10-23(15-26(25)32(43)47)38-16-20-6-8-21(9-7-20)22-14-24(19-41(4)18-22)40-27-17-39-42(5)34(49)30(27)37/h6-11,15,17,22,24,28,38,40H,12-14,16,18-19H2,1-5H3/t22-,24+,28?/m0/s1.

What are the key properties of tert-butyl 3-[5-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate?

tert-butyl 3-[5-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate has a molecular weight of 762.66 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate is sourced from PubChem (CID 170979395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).