ethyl 1-[[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate

C25H34N2O5S — CID 54721041

IUPACethyl 1-[[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(c2ccc(SC)cc2)c2c(O)cc(C)n(CCOC)c2=O)CC1
InChIInChI=1S/C25H34N2O5S/c1-5-32-25(30)19-10-12-26(13-11-19)23(18-6-8-20(33-4)9-7-18)22-21(28)16-17(2)27(24(22)29)14-15-31-3/h6-9,16,19,23,28H,5,10-15H2,1-4H3
InChIKeyDUKMPIYGGSGDCN-UHFFFAOYSA-N
MW474.62 g/mol
LogP3.60
Rot. Bonds9

About ethyl 1-[[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate

ethyl 1-[[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate (PubChem CID 54721041) has the molecular formula C25H34N2O5S and a molecular weight of 474.62 g/mol. Its IUPAC name is ethyl 1-[[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate
PubChem CID54721041
Molecular FormulaC25H34N2O5S
Molecular Weight474.62 g/mol
Exact Mass474.22
IUPAC Nameethyl 1-[[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(c2ccc(SC)cc2)c2c(O)cc(C)n(CCOC)c2=O)CC1
InChIInChI=1S/C25H34N2O5S/c1-5-32-25(30)19-10-12-26(13-11-19)23(18-6-8-20(33-4)9-7-18)22-21(28)16-17(2)27(24(22)29)14-15-31-3/h6-9,16,19,23,28H,5,10-15H2,1-4H3
InChIKeyDUKMPIYGGSGDCN-UHFFFAOYSA-N
XLogP3.60
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate (CID 54721041) is ethyl 1-[[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(c2ccc(SC)cc2)c2c(O)cc(C)n(CCOC)c2=O)CC1.
What is the InChIKey of ethyl 1-[[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate?
The InChIKey is DUKMPIYGGSGDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5S/c1-5-32-25(30)19-10-12-26(13-11-19)23(18-6-8-20(33-4)9-7-18)22-21(28)16-17(2)27(24(22)29)14-15-31-3/h6-9,16,19,23,28H,5,10-15H2,1-4H3.
What are the key properties of ethyl 1-[[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate?
ethyl 1-[[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate has a molecular weight of 474.62 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 54721041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).