methyl 3-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylpropanoate

C23H29NO2S — CID 166697871

IUPACmethyl 3-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylpropanoate
SMILESCOC(=O)C(C)(CN1CC=C(c2ccc(C3=CCCC=C3)cc2)CC1)SC
InChIInChI=1S/C23H29NO2S/c1-23(27-3,22(25)26-2)17-24-15-13-21(14-16-24)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h5,7-13H,4,6,14-17H2,1-3H3
InChIKeyCTKGYXIUSFZCDC-UHFFFAOYSA-N
MW383.56 g/mol
LogP4.80
Rot. Bonds6

About methyl 3-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylpropanoate

methyl 3-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylpropanoate (PubChem CID 166697871) has the molecular formula C23H29NO2S and a molecular weight of 383.56 g/mol. Its IUPAC name is methyl 3-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylpropanoate
PubChem CID166697871
Molecular FormulaC23H29NO2S
Molecular Weight383.56 g/mol
Exact Mass383.19
IUPAC Namemethyl 3-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylpropanoate
SMILESCOC(=O)C(C)(CN1CC=C(c2ccc(C3=CCCC=C3)cc2)CC1)SC
InChIInChI=1S/C23H29NO2S/c1-23(27-3,22(25)26-2)17-24-15-13-21(14-16-24)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h5,7-13H,4,6,14-17H2,1-3H3
InChIKeyCTKGYXIUSFZCDC-UHFFFAOYSA-N
XLogP4.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylpropanoate with MolForge

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Related Compounds

N-hydroxy-4-[4-[4-(3-methoxyprop-1-ynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylbutanamide
CID 166697846
N-(2-methylbutan-2-yl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide
CID 8754375
N-(tert-butylcarbamoyl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide
CID 2121907
N-(3,5-dimethoxyphenyl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide
CID 27194413
N-hydroxy-4-[4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 134362493
(4-cyclohexa-1,5-dien-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 143702960
2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-propylacetamide
CID 47129873
2-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-(4-methylphenyl)acetamide
CID 18125015
N-hydroxy-4-[4-[4-(5-methoxypenta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 134362488
N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide
CID 4965181
1-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 142929013
methyl 5-cyclohexa-1,5-dien-1-yl-2-methylbenzoate
CID 144961062

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylpropanoate?
The IUPAC name of methyl 3-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylpropanoate (CID 166697871) is methyl 3-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylpropanoate.
What is the SMILES notation for methyl 3-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylpropanoate?
The canonical SMILES for methyl 3-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylpropanoate is COC(=O)C(C)(CN1CC=C(c2ccc(C3=CCCC=C3)cc2)CC1)SC.
What is the InChIKey of methyl 3-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylpropanoate?
The InChIKey is CTKGYXIUSFZCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2S/c1-23(27-3,22(25)26-2)17-24-15-13-21(14-16-24)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h5,7-13H,4,6,14-17H2,1-3H3.
What are the key properties of methyl 3-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylpropanoate?
methyl 3-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylpropanoate has a molecular weight of 383.56 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfanylpropanoate is sourced from PubChem (CID 166697871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).