3,3-dimethyl-6-methylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C16H21N3OS — CID 658791

IUPAC3,3-dimethyl-6-methylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCSc1nc(N2CCCC2)c2c(c1C#N)CC(C)(C)OC2
InChIInChI=1S/C16H21N3OS/c1-16(2)8-11-12(9-17)15(21-3)18-14(13(11)10-20-16)19-6-4-5-7-19/h4-8,10H2,1-3H3
InChIKeyJUQOPQSMECMNRL-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.13
Rot. Bonds2

About 3,3-dimethyl-6-methylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

3,3-dimethyl-6-methylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 658791) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 3,3-dimethyl-6-methylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-6-methylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID658791
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name3,3-dimethyl-6-methylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCSc1nc(N2CCCC2)c2c(c1C#N)CC(C)(C)OC2
InChIInChI=1S/C16H21N3OS/c1-16(2)8-11-12(9-17)15(21-3)18-14(13(11)10-20-16)19-6-4-5-7-19/h4-8,10H2,1-3H3
InChIKeyJUQOPQSMECMNRL-UHFFFAOYSA-N
XLogP3.13
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-methylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 3,3-dimethyl-6-methylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 658791) is 3,3-dimethyl-6-methylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-6-methylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 3,3-dimethyl-6-methylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CSc1nc(N2CCCC2)c2c(c1C#N)CC(C)(C)OC2.
What is the InChIKey of 3,3-dimethyl-6-methylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is JUQOPQSMECMNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-16(2)8-11-12(9-17)15(21-3)18-14(13(11)10-20-16)19-6-4-5-7-19/h4-8,10H2,1-3H3.
What are the key properties of 3,3-dimethyl-6-methylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
3,3-dimethyl-6-methylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 303.43 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-methylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 658791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).