3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]propyl methanesulfonate

C25H39NO6SSi — CID 168735150

IUPAC3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]propyl methanesulfonate
SMILESCCCOc1cc(-c2cnc(O[Si](C)(C)C(C)(C)C)c(CCCOS(C)(=O)=O)c2)ccc1OC
InChIInChI=1S/C25H39NO6SSi/c1-9-14-30-23-17-19(12-13-22(23)29-5)21-16-20(11-10-15-31-33(6,27)28)24(26-18-21)32-34(7,8)25(2,3)4/h12-13,16-18H,9-11,14-15H2,1-8H3
InChIKeyOWGZTYPGDMCWAU-UHFFFAOYSA-N
MW509.74 g/mol
LogP5.84
Rot. Bonds12

About 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]propyl methanesulfonate

3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]propyl methanesulfonate (PubChem CID 168735150) has the molecular formula C25H39NO6SSi and a molecular weight of 509.74 g/mol. Its IUPAC name is 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]propyl methanesulfonate.

Molecular Properties

Compound Name3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]propyl methanesulfonate
PubChem CID168735150
Molecular FormulaC25H39NO6SSi
Molecular Weight509.74 g/mol
Exact Mass509.23
IUPAC Name3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]propyl methanesulfonate
SMILESCCCOc1cc(-c2cnc(O[Si](C)(C)C(C)(C)C)c(CCCOS(C)(=O)=O)c2)ccc1OC
InChIInChI=1S/C25H39NO6SSi/c1-9-14-30-23-17-19(12-13-22(23)29-5)21-16-20(11-10-15-31-33(6,27)28)24(26-18-21)32-34(7,8)25(2,3)4/h12-13,16-18H,9-11,14-15H2,1-8H3
InChIKeyOWGZTYPGDMCWAU-UHFFFAOYSA-N
XLogP5.84
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.74
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]propyl methanesulfonate 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 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]propyl methanesulfonate?
The IUPAC name of 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]propyl methanesulfonate (CID 168735150) is 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]propyl methanesulfonate.
What is the SMILES notation for 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]propyl methanesulfonate?
The canonical SMILES for 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]propyl methanesulfonate is CCCOc1cc(-c2cnc(O[Si](C)(C)C(C)(C)C)c(CCCOS(C)(=O)=O)c2)ccc1OC.
What is the InChIKey of 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]propyl methanesulfonate?
The InChIKey is OWGZTYPGDMCWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO6SSi/c1-9-14-30-23-17-19(12-13-22(23)29-5)21-16-20(11-10-15-31-33(6,27)28)24(26-18-21)32-34(7,8)25(2,3)4/h12-13,16-18H,9-11,14-15H2,1-8H3.
What are the key properties of 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]propyl methanesulfonate?
3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]propyl methanesulfonate has a molecular weight of 509.74 g/mol, XLogP of 5.84, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxy-3-propoxyphenyl)-3-pyridinyl]propyl methanesulfonate is sourced from PubChem (CID 168735150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).