[4-[[3-[1-(adamantane-1-carbonyl)-3-bromopiperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate

C35H37BrN4O6S — CID 142714074

About [4-[[3-[1-(adamantane-1-carbonyl)-3-bromopiperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate

[4-[[3-[1-(adamantane-1-carbonyl)-3-bromopiperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate (PubChem CID 142714074) has the molecular formula C35H37BrN4O6S and a molecular weight of 721.67 g/mol. Its IUPAC name is [4-[[3-[1-(adamantane-1-carbonyl)-3-bromopiperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate.

Molecular Properties

• Compound Name: [4-[[3-[1-(adamantane-1-carbonyl)-3-bromopiperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
• PubChem CID: 142714074
• Molecular Formula: C35H37BrN4O6S
• Molecular Weight: 721.67 g/mol
• Exact Mass: 720.16
• IUPAC Name: [4-[[3-[1-(adamantane-1-carbonyl)-3-bromopiperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
• SMILES: O=C1NC(=O)N(C2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2Br)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
• InChI: InChI=1S/C35H37BrN4O6S/c36-28-20-39(33(42)35-16-22-12-23(17-35)14-24(13-22)18-35)11-9-29(28)40-30(32(41)38-34(40)43)15-21-4-6-26(7-5-21)46-47(44,45)31-3-1-2-25-19-37-10-8-27(25)31/h1-8,10,19,22-24,28-30H,9,11-18,20H2,(H,38,41,43)
• InChIKey: XACQHUDEJHNGRX-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 125.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.67
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-(adamantane-1-carbonyl)-3-bromopiperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?

The IUPAC name of [4-[[3-[1-(adamantane-1-carbonyl)-3-bromopiperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate (CID 142714074) is [4-[[3-[1-(adamantane-1-carbonyl)-3-bromopiperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate.

What is the SMILES notation for [4-[[3-[1-(adamantane-1-carbonyl)-3-bromopiperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?

The canonical SMILES for [4-[[3-[1-(adamantane-1-carbonyl)-3-bromopiperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate is O=C1NC(=O)N(C2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2Br)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1.

What is the InChIKey of [4-[[3-[1-(adamantane-1-carbonyl)-3-bromopiperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?

The InChIKey is XACQHUDEJHNGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37BrN4O6S/c36-28-20-39(33(42)35-16-22-12-23(17-35)14-24(13-22)18-35)11-9-29(28)40-30(32(41)38-34(40)43)15-21-4-6-26(7-5-21)46-47(44,45)31-3-1-2-25-19-37-10-8-27(25)31/h1-8,10,19,22-24,28-30H,9,11-18,20H2,(H,38,41,43).

What are the key properties of [4-[[3-[1-(adamantane-1-carbonyl)-3-bromopiperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?

[4-[[3-[1-(adamantane-1-carbonyl)-3-bromopiperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate has a molecular weight of 721.67 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-[1-(adamantane-1-carbonyl)-3-bromopiperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate is sourced from PubChem (CID 142714074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).