2-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile

C16H21N3O2S — CID 91644305

IUPAC2-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile
SMILESCc1nc(SCC(=O)N2CCC(C)(O)C2)c(C#N)c(C)c1C
InChIInChI=1S/C16H21N3O2S/c1-10-11(2)13(7-17)15(18-12(10)3)22-8-14(20)19-6-5-16(4,21)9-19/h21H,5-6,8-9H2,1-4H3
InChIKeyYSRPLFRYGNLTLY-UHFFFAOYSA-N
MW319.43 g/mol
LogP1.95
Rot. Bonds3

About 2-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile

2-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile (PubChem CID 91644305) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile
PubChem CID91644305
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name2-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile
SMILESCc1nc(SCC(=O)N2CCC(C)(O)C2)c(C#N)c(C)c1C
InChIInChI=1S/C16H21N3O2S/c1-10-11(2)13(7-17)15(18-12(10)3)22-8-14(20)19-6-5-16(4,21)9-19/h21H,5-6,8-9H2,1-4H3
InChIKeyYSRPLFRYGNLTLY-UHFFFAOYSA-N
XLogP1.95
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile (CID 91644305) is 2-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile is Cc1nc(SCC(=O)N2CCC(C)(O)C2)c(C#N)c(C)c1C.
What is the InChIKey of 2-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile?
The InChIKey is YSRPLFRYGNLTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-10-11(2)13(7-17)15(18-12(10)3)22-8-14(20)19-6-5-16(4,21)9-19/h21H,5-6,8-9H2,1-4H3.
What are the key properties of 2-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile?
2-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile has a molecular weight of 319.43 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile is sourced from PubChem (CID 91644305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).