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

C29H32N4O6S — CID 71464849

IUPAC[4-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
SMILESCC(C)CC(=O)N1CCC(N2C(=O)NC(=O)C2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIInChI=1S/C29H32N4O6S/c1-19(2)16-27(34)32-14-11-22(12-15-32)33-25(28(35)31-29(33)36)17-20-6-8-23(9-7-20)39-40(37,38)26-5-3-4-21-18-30-13-10-24(21)26/h3-10,13,18-19,22,25H,11-12,14-17H2,1-2H3,(H,31,35,36)
InChIKeyMCWKFPZWBIOOFU-UHFFFAOYSA-N
MW564.66 g/mol
LogP3.50
Rot. Bonds8

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

[4-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate (PubChem CID 71464849) has the molecular formula C29H32N4O6S and a molecular weight of 564.66 g/mol. Its IUPAC name is [4-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate.

Molecular Properties

Compound Name[4-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
PubChem CID71464849
Molecular FormulaC29H32N4O6S
Molecular Weight564.66 g/mol
Exact Mass564.20
IUPAC Name[4-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
SMILESCC(C)CC(=O)N1CCC(N2C(=O)NC(=O)C2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIInChI=1S/C29H32N4O6S/c1-19(2)16-27(34)32-14-11-22(12-15-32)33-25(28(35)31-29(33)36)17-20-6-8-23(9-7-20)39-40(37,38)26-5-3-4-21-18-30-13-10-24(21)26/h3-10,13,18-19,22,25H,11-12,14-17H2,1-2H3,(H,31,35,36)
InChIKeyMCWKFPZWBIOOFU-UHFFFAOYSA-N
XLogP3.50
TPSA125.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.66
LogP ≤ 53.50
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-methylbutanoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?
The IUPAC name of [4-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate (CID 71464849) is [4-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate.
What is the SMILES notation for [4-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?
The canonical SMILES for [4-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate is CC(C)CC(=O)N1CCC(N2C(=O)NC(=O)C2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1.
What is the InChIKey of [4-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?
The InChIKey is MCWKFPZWBIOOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O6S/c1-19(2)16-27(34)32-14-11-22(12-15-32)33-25(28(35)31-29(33)36)17-20-6-8-23(9-7-20)39-40(37,38)26-5-3-4-21-18-30-13-10-24(21)26/h3-10,13,18-19,22,25H,11-12,14-17H2,1-2H3,(H,31,35,36).
What are the key properties of [4-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?
[4-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate has a molecular weight of 564.66 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate is sourced from PubChem (CID 71464849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).