methyl 4-[4-[4-[6-(3-hydroxypropoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonyloxane-4-carboxylate

C27H36N2O7S — CID 142031324

IUPACmethyl 4-[4-[4-[6-(3-hydroxypropoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonyloxane-4-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)N2CCC(c3ccc(-c4cccc(OCCCO)n4)c(C)c3)CC2)CCOCC1
InChIInChI=1S/C27H36N2O7S/c1-20-19-22(7-8-23(20)24-5-3-6-25(28-24)36-16-4-15-30)21-9-13-29(14-10-21)37(32,33)27(26(31)34-2)11-17-35-18-12-27/h3,5-8,19,21,30H,4,9-18H2,1-2H3
InChIKeyFGKKAFUNDAGRSZ-UHFFFAOYSA-N
MW532.66 g/mol
LogP3.05
Rot. Bonds9

About methyl 4-[4-[4-[6-(3-hydroxypropoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonyloxane-4-carboxylate

methyl 4-[4-[4-[6-(3-hydroxypropoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonyloxane-4-carboxylate (PubChem CID 142031324) has the molecular formula C27H36N2O7S and a molecular weight of 532.66 g/mol. Its IUPAC name is methyl 4-[4-[4-[6-(3-hydroxypropoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[4-[6-(3-hydroxypropoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonyloxane-4-carboxylate
PubChem CID142031324
Molecular FormulaC27H36N2O7S
Molecular Weight532.66 g/mol
Exact Mass532.22
IUPAC Namemethyl 4-[4-[4-[6-(3-hydroxypropoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonyloxane-4-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)N2CCC(c3ccc(-c4cccc(OCCCO)n4)c(C)c3)CC2)CCOCC1
InChIInChI=1S/C27H36N2O7S/c1-20-19-22(7-8-23(20)24-5-3-6-25(28-24)36-16-4-15-30)21-9-13-29(14-10-21)37(32,33)27(26(31)34-2)11-17-35-18-12-27/h3,5-8,19,21,30H,4,9-18H2,1-2H3
InChIKeyFGKKAFUNDAGRSZ-UHFFFAOYSA-N
XLogP3.05
TPSA115.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.66
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[4-[6-(3-hydroxypropoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonyloxane-4-carboxylate 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 methyl 4-[4-[4-[6-(3-hydroxypropoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonyloxane-4-carboxylate?
The IUPAC name of methyl 4-[4-[4-[6-(3-hydroxypropoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonyloxane-4-carboxylate (CID 142031324) is methyl 4-[4-[4-[6-(3-hydroxypropoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonyloxane-4-carboxylate.
What is the SMILES notation for methyl 4-[4-[4-[6-(3-hydroxypropoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonyloxane-4-carboxylate?
The canonical SMILES for methyl 4-[4-[4-[6-(3-hydroxypropoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonyloxane-4-carboxylate is COC(=O)C1(S(=O)(=O)N2CCC(c3ccc(-c4cccc(OCCCO)n4)c(C)c3)CC2)CCOCC1.
What is the InChIKey of methyl 4-[4-[4-[6-(3-hydroxypropoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonyloxane-4-carboxylate?
The InChIKey is FGKKAFUNDAGRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O7S/c1-20-19-22(7-8-23(20)24-5-3-6-25(28-24)36-16-4-15-30)21-9-13-29(14-10-21)37(32,33)27(26(31)34-2)11-17-35-18-12-27/h3,5-8,19,21,30H,4,9-18H2,1-2H3.
What are the key properties of methyl 4-[4-[4-[6-(3-hydroxypropoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonyloxane-4-carboxylate?
methyl 4-[4-[4-[6-(3-hydroxypropoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonyloxane-4-carboxylate has a molecular weight of 532.66 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-[6-(3-hydroxypropoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonyloxane-4-carboxylate is sourced from PubChem (CID 142031324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).