tert-butyl 4-[[5-[(4-isoquinolin-5-ylsulfonyloxyphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]methyl]piperidine-1-carboxylate

C30H34N4O7S — CID 71465203

IUPACtert-butyl 4-[[5-[(4-isoquinolin-5-ylsulfonyloxyphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2C(=O)NC(=O)C2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIInChI=1S/C30H34N4O7S/c1-30(2,3)40-29(37)33-15-12-21(13-16-33)19-34-25(27(35)32-28(34)36)17-20-7-9-23(10-8-20)41-42(38,39)26-6-4-5-22-18-31-14-11-24(22)26/h4-11,14,18,21,25H,12-13,15-17,19H2,1-3H3,(H,32,35,36)
InChIKeyQJVJIGZAQMLJGH-UHFFFAOYSA-N
MW594.69 g/mol
LogP4.11
Rot. Bonds7

About tert-butyl 4-[[5-[(4-isoquinolin-5-ylsulfonyloxyphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[5-[(4-isoquinolin-5-ylsulfonyloxyphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 71465203) has the molecular formula C30H34N4O7S and a molecular weight of 594.69 g/mol. Its IUPAC name is tert-butyl 4-[[5-[(4-isoquinolin-5-ylsulfonyloxyphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[(4-isoquinolin-5-ylsulfonyloxyphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID71465203
Molecular FormulaC30H34N4O7S
Molecular Weight594.69 g/mol
Exact Mass594.21
IUPAC Nametert-butyl 4-[[5-[(4-isoquinolin-5-ylsulfonyloxyphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2C(=O)NC(=O)C2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIInChI=1S/C30H34N4O7S/c1-30(2,3)40-29(37)33-15-12-21(13-16-33)19-34-25(27(35)32-28(34)36)17-20-7-9-23(10-8-20)41-42(38,39)26-6-4-5-22-18-31-14-11-24(22)26/h4-11,14,18,21,25H,12-13,15-17,19H2,1-3H3,(H,32,35,36)
InChIKeyQJVJIGZAQMLJGH-UHFFFAOYSA-N
XLogP4.11
TPSA135.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.69
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 tert-butyl 4-[[5-[(4-isoquinolin-5-ylsulfonyloxyphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[(4-isoquinolin-5-ylsulfonyloxyphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]methyl]piperidine-1-carboxylate (CID 71465203) is tert-butyl 4-[[5-[(4-isoquinolin-5-ylsulfonyloxyphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[(4-isoquinolin-5-ylsulfonyloxyphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[(4-isoquinolin-5-ylsulfonyloxyphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2C(=O)NC(=O)C2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[5-[(4-isoquinolin-5-ylsulfonyloxyphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is QJVJIGZAQMLJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O7S/c1-30(2,3)40-29(37)33-15-12-21(13-16-33)19-34-25(27(35)32-28(34)36)17-20-7-9-23(10-8-20)41-42(38,39)26-6-4-5-22-18-31-14-11-24(22)26/h4-11,14,18,21,25H,12-13,15-17,19H2,1-3H3,(H,32,35,36).
What are the key properties of tert-butyl 4-[[5-[(4-isoquinolin-5-ylsulfonyloxyphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[5-[(4-isoquinolin-5-ylsulfonyloxyphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 594.69 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[(4-isoquinolin-5-ylsulfonyloxyphenyl)methyl]-2,4-dioxoimidazolidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71465203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).