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

C35H38N4O6S — CID 118733180

IUPAC[4-[[3-[1-(adamantane-1-carbonyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
SMILESO=C1NC(=O)N(C2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIInChI=1S/C35H38N4O6S/c40-32-30(17-22-4-6-28(7-5-22)45-46(43,44)31-3-1-2-26-21-36-11-8-29(26)31)39(34(42)37-32)27-9-12-38(13-10-27)33(41)35-18-23-14-24(19-35)16-25(15-23)20-35/h1-8,11,21,23-25,27,30H,9-10,12-20H2,(H,37,40,42)
InChIKeyMYEFSEBVWCWJNA-UHFFFAOYSA-N
MW642.78 g/mol
LogP4.67
Rot. Bonds7

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

[4-[[3-[1-(adamantane-1-carbonyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate (PubChem CID 118733180) has the molecular formula C35H38N4O6S and a molecular weight of 642.78 g/mol. Its IUPAC name is [4-[[3-[1-(adamantane-1-carbonyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate.

Molecular Properties

Compound Name[4-[[3-[1-(adamantane-1-carbonyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
PubChem CID118733180
Molecular FormulaC35H38N4O6S
Molecular Weight642.78 g/mol
Exact Mass642.25
IUPAC Name[4-[[3-[1-(adamantane-1-carbonyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
SMILESO=C1NC(=O)N(C2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIInChI=1S/C35H38N4O6S/c40-32-30(17-22-4-6-28(7-5-22)45-46(43,44)31-3-1-2-26-21-36-11-8-29(26)31)39(34(42)37-32)27-9-12-38(13-10-27)33(41)35-18-23-14-24(19-35)16-25(15-23)20-35/h1-8,11,21,23-25,27,30H,9-10,12-20H2,(H,37,40,42)
InChIKeyMYEFSEBVWCWJNA-UHFFFAOYSA-N
XLogP4.67
TPSA125.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.78
LogP ≤ 54.67
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'}

Analyze [4-[[3-[1-(adamantane-1-carbonyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[1-(adamantane-1-carbonyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?
The IUPAC name of [4-[[3-[1-(adamantane-1-carbonyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate (CID 118733180) is [4-[[3-[1-(adamantane-1-carbonyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate.
What is the SMILES notation for [4-[[3-[1-(adamantane-1-carbonyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?
The canonical SMILES for [4-[[3-[1-(adamantane-1-carbonyl)piperidin-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)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1.
What is the InChIKey of [4-[[3-[1-(adamantane-1-carbonyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?
The InChIKey is MYEFSEBVWCWJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O6S/c40-32-30(17-22-4-6-28(7-5-22)45-46(43,44)31-3-1-2-26-21-36-11-8-29(26)31)39(34(42)37-32)27-9-12-38(13-10-27)33(41)35-18-23-14-24(19-35)16-25(15-23)20-35/h1-8,11,21,23-25,27,30H,9-10,12-20H2,(H,37,40,42).
What are the key properties of [4-[[3-[1-(adamantane-1-carbonyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?
[4-[[3-[1-(adamantane-1-carbonyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate has a molecular weight of 642.78 g/mol, XLogP of 4.67, 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)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate is sourced from PubChem (CID 118733180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).