methyl 4-[(4R)-5-cyano-6-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate

C22H25N3O4S — CID 126334324

IUPACmethyl 4-[(4R)-5-cyano-6-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2CC(=O)NC(SCC(=O)N3CCCC[C@H]3C)=C2C#N)cc1
InChIInChI=1S/C22H25N3O4S/c1-14-5-3-4-10-25(14)20(27)13-30-21-18(12-23)17(11-19(26)24-21)15-6-8-16(9-7-15)22(28)29-2/h6-9,14,17H,3-5,10-11,13H2,1-2H3,(H,24,26)/t14-,17-/m1/s1
InChIKeyZVOKAQIDUWZPNS-RHSMWYFYSA-N
MW427.53 g/mol
LogP2.95
Rot. Bonds5

About methyl 4-[(4R)-5-cyano-6-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate

methyl 4-[(4R)-5-cyano-6-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate (PubChem CID 126334324) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is methyl 4-[(4R)-5-cyano-6-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4R)-5-cyano-6-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate
PubChem CID126334324
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Namemethyl 4-[(4R)-5-cyano-6-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2CC(=O)NC(SCC(=O)N3CCCC[C@H]3C)=C2C#N)cc1
InChIInChI=1S/C22H25N3O4S/c1-14-5-3-4-10-25(14)20(27)13-30-21-18(12-23)17(11-19(26)24-21)15-6-8-16(9-7-15)22(28)29-2/h6-9,14,17H,3-5,10-11,13H2,1-2H3,(H,24,26)/t14-,17-/m1/s1
InChIKeyZVOKAQIDUWZPNS-RHSMWYFYSA-N
XLogP2.95
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(4R)-5-cyano-6-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-(3-bromophenyl)-6-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126333299
(4S)-6-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126321819
methyl 4-[(4R)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate
CID 126317982
(4S)-4-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 51426196
methyl 4-[(4S)-5-cyano-6-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate
CID 126316295
methyl 2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3120825
methyl 2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 740656
methyl 4-[(4R)-6-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate
CID 126324128
(4S)-6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126328559
methyl (3S,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126315958
2-[[(4R)-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-cyclohexylacetamide
CID 2192328
methyl 2-[[5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3120794

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4R)-5-cyano-6-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate?
The IUPAC name of methyl 4-[(4R)-5-cyano-6-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate (CID 126334324) is methyl 4-[(4R)-5-cyano-6-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(4R)-5-cyano-6-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate?
The canonical SMILES for methyl 4-[(4R)-5-cyano-6-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate is COC(=O)c1ccc([C@H]2CC(=O)NC(SCC(=O)N3CCCC[C@H]3C)=C2C#N)cc1.
What is the InChIKey of methyl 4-[(4R)-5-cyano-6-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate?
The InChIKey is ZVOKAQIDUWZPNS-RHSMWYFYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-14-5-3-4-10-25(14)20(27)13-30-21-18(12-23)17(11-19(26)24-21)15-6-8-16(9-7-15)22(28)29-2/h6-9,14,17H,3-5,10-11,13H2,1-2H3,(H,24,26)/t14-,17-/m1/s1.
What are the key properties of methyl 4-[(4R)-5-cyano-6-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate?
methyl 4-[(4R)-5-cyano-6-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate has a molecular weight of 427.53 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4R)-5-cyano-6-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate is sourced from PubChem (CID 126334324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).