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

C22H25N3O2S — CID 2876514

IUPAC6-benzylsulfanyl-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCc3ccccc3)nc(N3CCOCC3)c2CO1
InChIInChI=1S/C22H25N3O2S/c1-22(2)12-17-18(13-23)21(28-15-16-6-4-3-5-7-16)24-20(19(17)14-27-22)25-8-10-26-11-9-25/h3-7H,8-12,14-15H2,1-2H3
InChIKeyDASVZNAAIZXGLA-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.93
Rot. Bonds4

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

6-benzylsulfanyl-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 2876514) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 6-benzylsulfanyl-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-benzylsulfanyl-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID2876514
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name6-benzylsulfanyl-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCc3ccccc3)nc(N3CCOCC3)c2CO1
InChIInChI=1S/C22H25N3O2S/c1-22(2)12-17-18(13-23)21(28-15-16-6-4-3-5-7-16)24-20(19(17)14-27-22)25-8-10-26-11-9-25/h3-7H,8-12,14-15H2,1-2H3
InChIKeyDASVZNAAIZXGLA-UHFFFAOYSA-N
XLogP3.93
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 6-benzylsulfanyl-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 2876514) is 6-benzylsulfanyl-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 6-benzylsulfanyl-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 6-benzylsulfanyl-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC1(C)Cc2c(C#N)c(SCc3ccccc3)nc(N3CCOCC3)c2CO1.
What is the InChIKey of 6-benzylsulfanyl-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is DASVZNAAIZXGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-22(2)12-17-18(13-23)21(28-15-16-6-4-3-5-7-16)24-20(19(17)14-27-22)25-8-10-26-11-9-25/h3-7H,8-12,14-15H2,1-2H3.
What are the key properties of 6-benzylsulfanyl-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
6-benzylsulfanyl-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 395.53 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 2876514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).