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

C22H26N4O2S — CID 86282570

IUPAC3,3-dimethyl-8-morpholin-4-yl-6-(2-pyridin-3-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCCc3cccnc3)nc(N3CCOCC3)c2CO1
InChIInChI=1S/C22H26N4O2S/c1-22(2)12-17-18(13-23)21(29-11-5-16-4-3-6-24-14-16)25-20(19(17)15-28-22)26-7-9-27-10-8-26/h3-4,6,14H,5,7-12,15H2,1-2H3
InChIKeyUJRBATGCNQODJB-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.37
Rot. Bonds5

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

3,3-dimethyl-8-morpholin-4-yl-6-(2-pyridin-3-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 86282570) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 3,3-dimethyl-8-morpholin-4-yl-6-(2-pyridin-3-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-8-morpholin-4-yl-6-(2-pyridin-3-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID86282570
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name3,3-dimethyl-8-morpholin-4-yl-6-(2-pyridin-3-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCCc3cccnc3)nc(N3CCOCC3)c2CO1
InChIInChI=1S/C22H26N4O2S/c1-22(2)12-17-18(13-23)21(29-11-5-16-4-3-6-24-14-16)25-20(19(17)15-28-22)26-7-9-27-10-8-26/h3-4,6,14H,5,7-12,15H2,1-2H3
InChIKeyUJRBATGCNQODJB-UHFFFAOYSA-N
XLogP3.37
TPSA71.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-8-morpholin-4-yl-6-(2-pyridin-3-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 3,3-dimethyl-8-morpholin-4-yl-6-(2-pyridin-3-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 86282570) is 3,3-dimethyl-8-morpholin-4-yl-6-(2-pyridin-3-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-8-morpholin-4-yl-6-(2-pyridin-3-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 3,3-dimethyl-8-morpholin-4-yl-6-(2-pyridin-3-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC1(C)Cc2c(C#N)c(SCCc3cccnc3)nc(N3CCOCC3)c2CO1.
What is the InChIKey of 3,3-dimethyl-8-morpholin-4-yl-6-(2-pyridin-3-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is UJRBATGCNQODJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-22(2)12-17-18(13-23)21(29-11-5-16-4-3-6-24-14-16)25-20(19(17)15-28-22)26-7-9-27-10-8-26/h3-4,6,14H,5,7-12,15H2,1-2H3.
What are the key properties of 3,3-dimethyl-8-morpholin-4-yl-6-(2-pyridin-3-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
3,3-dimethyl-8-morpholin-4-yl-6-(2-pyridin-3-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 410.54 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-8-morpholin-4-yl-6-(2-pyridin-3-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 86282570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).