6-(2-hydroxyethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C17H23N3O3S — CID 2957812

IUPAC6-(2-hydroxyethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCCO)nc(N3CCOCC3)c2CO1
InChIInChI=1S/C17H23N3O3S/c1-17(2)9-12-13(10-18)16(24-8-5-21)19-15(14(12)11-23-17)20-3-6-22-7-4-20/h21H,3-9,11H2,1-2H3
InChIKeyNVZCJZWVYIVIFY-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.73
Rot. Bonds4

About 6-(2-hydroxyethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

6-(2-hydroxyethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 2957812) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 6-(2-hydroxyethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-(2-hydroxyethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID2957812
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name6-(2-hydroxyethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCCO)nc(N3CCOCC3)c2CO1
InChIInChI=1S/C17H23N3O3S/c1-17(2)9-12-13(10-18)16(24-8-5-21)19-15(14(12)11-23-17)20-3-6-22-7-4-20/h21H,3-9,11H2,1-2H3
InChIKeyNVZCJZWVYIVIFY-UHFFFAOYSA-N
XLogP1.73
TPSA78.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 6-(2-hydroxyethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 2957812) is 6-(2-hydroxyethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 6-(2-hydroxyethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 6-(2-hydroxyethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC1(C)Cc2c(C#N)c(SCCO)nc(N3CCOCC3)c2CO1.
What is the InChIKey of 6-(2-hydroxyethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is NVZCJZWVYIVIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-17(2)9-12-13(10-18)16(24-8-5-21)19-15(14(12)11-23-17)20-3-6-22-7-4-20/h21H,3-9,11H2,1-2H3.
What are the key properties of 6-(2-hydroxyethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
6-(2-hydroxyethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 349.46 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 2957812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).