[4-[[3-[1-[2-(1-bicyclo[2.2.1]heptanyl)acetyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate

C33H36N4O6S — CID 142714085

About [4-[[3-[1-[2-(1-bicyclo[2.2.1]heptanyl)acetyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate

[4-[[3-[1-[2-(1-bicyclo[2.2.1]heptanyl)acetyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate (PubChem CID 142714085) has the molecular formula C33H36N4O6S and a molecular weight of 616.74 g/mol. Its IUPAC name is [4-[[3-[1-[2-(1-bicyclo[2.2.1]heptanyl)acetyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate.

Molecular Properties

• Compound Name: [4-[[3-[1-[2-(1-bicyclo[2.2.1]heptanyl)acetyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
• PubChem CID: 142714085
• Molecular Formula: C33H36N4O6S
• Molecular Weight: 616.74 g/mol
• Exact Mass: 616.24
• IUPAC Name: [4-[[3-[1-[2-(1-bicyclo[2.2.1]heptanyl)acetyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
• SMILES: O=C1NC(=O)N(C2CCN(C(=O)CC34CCC(CC3)C4)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
• InChI: InChI=1S/C33H36N4O6S/c38-30(20-33-13-8-23(19-33)9-14-33)36-16-11-25(12-17-36)37-28(31(39)35-32(37)40)18-22-4-6-26(7-5-22)43-44(41,42)29-3-1-2-24-21-34-15-10-27(24)29/h1-7,10,15,21,23,25,28H,8-9,11-14,16-20H2,(H,35,39,40)
• InChIKey: GXUXBNLOFBCJPH-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 125.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.74
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[1-[2-(1-bicyclo[2.2.1]heptanyl)acetyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?

The IUPAC name of [4-[[3-[1-[2-(1-bicyclo[2.2.1]heptanyl)acetyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate (CID 142714085) is [4-[[3-[1-[2-(1-bicyclo[2.2.1]heptanyl)acetyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate.

What is the SMILES notation for [4-[[3-[1-[2-(1-bicyclo[2.2.1]heptanyl)acetyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?

The canonical SMILES for [4-[[3-[1-[2-(1-bicyclo[2.2.1]heptanyl)acetyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate is O=C1NC(=O)N(C2CCN(C(=O)CC34CCC(CC3)C4)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1.

What is the InChIKey of [4-[[3-[1-[2-(1-bicyclo[2.2.1]heptanyl)acetyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?

The InChIKey is GXUXBNLOFBCJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O6S/c38-30(20-33-13-8-23(19-33)9-14-33)36-16-11-25(12-17-36)37-28(31(39)35-32(37)40)18-22-4-6-26(7-5-22)43-44(41,42)29-3-1-2-24-21-34-15-10-27(24)29/h1-7,10,15,21,23,25,28H,8-9,11-14,16-20H2,(H,35,39,40).

What are the key properties of [4-[[3-[1-[2-(1-bicyclo[2.2.1]heptanyl)acetyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?

[4-[[3-[1-[2-(1-bicyclo[2.2.1]heptanyl)acetyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate has a molecular weight of 616.74 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-[1-[2-(1-bicyclo[2.2.1]heptanyl)acetyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate is sourced from PubChem (CID 142714085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).