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

C37H42N4O6S — CID 118733191

IUPAC[4-[[3-[1-(3,5-dimethyladamantane-1-carbonyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
SMILESCC12CC3CC(C)(C1)CC(C(=O)N1CCC(N4C(=O)NC(=O)C4Cc4ccc(OS(=O)(=O)c5cccc6cnccc56)cc4)CC1)(C3)C2
InChIInChI=1S/C37H42N4O6S/c1-35-17-25-18-36(2,21-35)23-37(19-25,22-35)33(43)40-14-11-27(12-15-40)41-30(32(42)39-34(41)44)16-24-6-8-28(9-7-24)47-48(45,46)31-5-3-4-26-20-38-13-10-29(26)31/h3-10,13,20,25,27,30H,11-12,14-19,21-23H2,1-2H3,(H,39,42,44)
InChIKeyFIZNFIIDAJNQID-UHFFFAOYSA-N
MW670.83 g/mol
LogP5.45
Rot. Bonds7

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

[4-[[3-[1-(3,5-dimethyladamantane-1-carbonyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate (PubChem CID 118733191) has the molecular formula C37H42N4O6S and a molecular weight of 670.83 g/mol. Its IUPAC name is [4-[[3-[1-(3,5-dimethyladamantane-1-carbonyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate.

Molecular Properties

Compound Name[4-[[3-[1-(3,5-dimethyladamantane-1-carbonyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
PubChem CID118733191
Molecular FormulaC37H42N4O6S
Molecular Weight670.83 g/mol
Exact Mass670.28
IUPAC Name[4-[[3-[1-(3,5-dimethyladamantane-1-carbonyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
SMILESCC12CC3CC(C)(C1)CC(C(=O)N1CCC(N4C(=O)NC(=O)C4Cc4ccc(OS(=O)(=O)c5cccc6cnccc56)cc4)CC1)(C3)C2
InChIInChI=1S/C37H42N4O6S/c1-35-17-25-18-36(2,21-35)23-37(19-25,22-35)33(43)40-14-11-27(12-15-40)41-30(32(42)39-34(41)44)16-24-6-8-28(9-7-24)47-48(45,46)31-5-3-4-26-20-38-13-10-29(26)31/h3-10,13,20,25,27,30H,11-12,14-19,21-23H2,1-2H3,(H,39,42,44)
InChIKeyFIZNFIIDAJNQID-UHFFFAOYSA-N
XLogP5.45
TPSA125.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.83
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-[1-(3,5-dimethyladamantane-1-carbonyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?
The IUPAC name of [4-[[3-[1-(3,5-dimethyladamantane-1-carbonyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate (CID 118733191) is [4-[[3-[1-(3,5-dimethyladamantane-1-carbonyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate.
What is the SMILES notation for [4-[[3-[1-(3,5-dimethyladamantane-1-carbonyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?
The canonical SMILES for [4-[[3-[1-(3,5-dimethyladamantane-1-carbonyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate is CC12CC3CC(C)(C1)CC(C(=O)N1CCC(N4C(=O)NC(=O)C4Cc4ccc(OS(=O)(=O)c5cccc6cnccc56)cc4)CC1)(C3)C2.
What is the InChIKey of [4-[[3-[1-(3,5-dimethyladamantane-1-carbonyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?
The InChIKey is FIZNFIIDAJNQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O6S/c1-35-17-25-18-36(2,21-35)23-37(19-25,22-35)33(43)40-14-11-27(12-15-40)41-30(32(42)39-34(41)44)16-24-6-8-28(9-7-24)47-48(45,46)31-5-3-4-26-20-38-13-10-29(26)31/h3-10,13,20,25,27,30H,11-12,14-19,21-23H2,1-2H3,(H,39,42,44).
What are the key properties of [4-[[3-[1-(3,5-dimethyladamantane-1-carbonyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?
[4-[[3-[1-(3,5-dimethyladamantane-1-carbonyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate has a molecular weight of 670.83 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[1-(3,5-dimethyladamantane-1-carbonyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate is sourced from PubChem (CID 118733191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).