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

C32H30N4O6S — CID 71465298

IUPAC[4-[[3-[(1-benzoylpiperidin-4-yl)methyl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
SMILESO=C1NC(=O)N(CC2CCN(C(=O)c3ccccc3)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIInChI=1S/C32H30N4O6S/c37-30-28(36(32(39)34-30)21-23-14-17-35(18-15-23)31(38)24-5-2-1-3-6-24)19-22-9-11-26(12-10-22)42-43(40,41)29-8-4-7-25-20-33-16-13-27(25)29/h1-13,16,20,23,28H,14-15,17-19,21H2,(H,34,37,39)
InChIKeyPASRPGOEFLIQSJ-UHFFFAOYSA-N
MW598.68 g/mol
LogP4.02
Rot. Bonds8

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

[4-[[3-[(1-benzoylpiperidin-4-yl)methyl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate (PubChem CID 71465298) has the molecular formula C32H30N4O6S and a molecular weight of 598.68 g/mol. Its IUPAC name is [4-[[3-[(1-benzoylpiperidin-4-yl)methyl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate.

Molecular Properties

Compound Name[4-[[3-[(1-benzoylpiperidin-4-yl)methyl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
PubChem CID71465298
Molecular FormulaC32H30N4O6S
Molecular Weight598.68 g/mol
Exact Mass598.19
IUPAC Name[4-[[3-[(1-benzoylpiperidin-4-yl)methyl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
SMILESO=C1NC(=O)N(CC2CCN(C(=O)c3ccccc3)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIInChI=1S/C32H30N4O6S/c37-30-28(36(32(39)34-30)21-23-14-17-35(18-15-23)31(38)24-5-2-1-3-6-24)19-22-9-11-26(12-10-22)42-43(40,41)29-8-4-7-25-20-33-16-13-27(25)29/h1-13,16,20,23,28H,14-15,17-19,21H2,(H,34,37,39)
InChIKeyPASRPGOEFLIQSJ-UHFFFAOYSA-N
XLogP4.02
TPSA125.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.68
LogP ≤ 54.02
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-benzoylpiperidin-4-yl)methyl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?
The IUPAC name of [4-[[3-[(1-benzoylpiperidin-4-yl)methyl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate (CID 71465298) is [4-[[3-[(1-benzoylpiperidin-4-yl)methyl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate.
What is the SMILES notation for [4-[[3-[(1-benzoylpiperidin-4-yl)methyl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?
The canonical SMILES for [4-[[3-[(1-benzoylpiperidin-4-yl)methyl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate is O=C1NC(=O)N(CC2CCN(C(=O)c3ccccc3)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1.
What is the InChIKey of [4-[[3-[(1-benzoylpiperidin-4-yl)methyl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?
The InChIKey is PASRPGOEFLIQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O6S/c37-30-28(36(32(39)34-30)21-23-14-17-35(18-15-23)31(38)24-5-2-1-3-6-24)19-22-9-11-26(12-10-22)42-43(40,41)29-8-4-7-25-20-33-16-13-27(25)29/h1-13,16,20,23,28H,14-15,17-19,21H2,(H,34,37,39).
What are the key properties of [4-[[3-[(1-benzoylpiperidin-4-yl)methyl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?
[4-[[3-[(1-benzoylpiperidin-4-yl)methyl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate has a molecular weight of 598.68 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[(1-benzoylpiperidin-4-yl)methyl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate is sourced from PubChem (CID 71465298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).