methyl 4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]ethynyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate

C25H30N2O8S — CID 90296728

IUPACmethyl 4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]ethynyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(C#Cc2ccc(OCCCNC(=O)OC(C)(C)C)cc2)cc(COS(C)(=O)=O)n1
InChIInChI=1S/C25H30N2O8S/c1-25(2,3)35-24(29)26-13-6-14-33-21-11-9-18(10-12-21)7-8-19-15-20(17-34-36(5,30)31)27-22(16-19)23(28)32-4/h9-12,15-16H,6,13-14,17H2,1-5H3,(H,26,29)
InChIKeyLYCJCQUJGWBAEC-UHFFFAOYSA-N
MW518.59 g/mol
LogP3.04
Rot. Bonds9

About methyl 4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]ethynyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate

methyl 4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]ethynyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate (PubChem CID 90296728) has the molecular formula C25H30N2O8S and a molecular weight of 518.59 g/mol. Its IUPAC name is methyl 4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]ethynyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]ethynyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate
PubChem CID90296728
Molecular FormulaC25H30N2O8S
Molecular Weight518.59 g/mol
Exact Mass518.17
IUPAC Namemethyl 4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]ethynyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(C#Cc2ccc(OCCCNC(=O)OC(C)(C)C)cc2)cc(COS(C)(=O)=O)n1
InChIInChI=1S/C25H30N2O8S/c1-25(2,3)35-24(29)26-13-6-14-33-21-11-9-18(10-12-21)7-8-19-15-20(17-34-36(5,30)31)27-22(16-19)23(28)32-4/h9-12,15-16H,6,13-14,17H2,1-5H3,(H,26,29)
InChIKeyLYCJCQUJGWBAEC-UHFFFAOYSA-N
XLogP3.04
TPSA130.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]ethynyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 3316729
tert-butyl N-[3-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]propyl]carbamate
CID 167437352
tert-butyl N-[3-[4-[2-[2-(bromomethyl)-6-[ethoxy(phenyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]propyl]carbamate;tert-butyl N-[3-[4-[2-[2-[ethoxy(phenyl)phosphoryl]-6-(hydroxymethyl)-4-pyridinyl]ethynyl]phenoxy]propyl]carbamate
CID 159844590
diethyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2,6-dicarboxylate
CID 67145385
tert-butyl N-[3-(4-iodophenoxy)propyl]carbamate;tert-butyl N-[3-[4-(2-trimethylsilylethynyl)phenoxy]propyl]carbamate;ethynyl(trimethyl)silane
CID 157090125
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
methyl 4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate
CID 154596901
methyl 5-amino-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2-carboxylate
CID 135136562
tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate
CID 23525758
methyl 6-[3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]pyridine-2-carboxylate
CID 66815923
dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate
CID 58604122
tert-butyl N-[3-[4-(2-methoxyethoxy)anilino]propyl]carbamate
CID 103821818

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]ethynyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]ethynyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate (CID 90296728) is methyl 4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]ethynyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]ethynyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]ethynyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate is COC(=O)c1cc(C#Cc2ccc(OCCCNC(=O)OC(C)(C)C)cc2)cc(COS(C)(=O)=O)n1.
What is the InChIKey of methyl 4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]ethynyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate?
The InChIKey is LYCJCQUJGWBAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O8S/c1-25(2,3)35-24(29)26-13-6-14-33-21-11-9-18(10-12-21)7-8-19-15-20(17-34-36(5,30)31)27-22(16-19)23(28)32-4/h9-12,15-16H,6,13-14,17H2,1-5H3,(H,26,29).
What are the key properties of methyl 4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]ethynyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate?
methyl 4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]ethynyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate has a molecular weight of 518.59 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]ethynyl]-6-(methylsulfonyloxymethyl)pyridine-2-carboxylate is sourced from PubChem (CID 90296728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).