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

C25H31N3O4S — CID 86281753

IUPAC6-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCOc1ccc(CCSc2nc(N3CCOCC3)c3c(c2C#N)CC(C)(C)OC3)cc1OC
InChIInChI=1S/C25H31N3O4S/c1-25(2)14-18-19(15-26)24(27-23(20(18)16-32-25)28-8-10-31-11-9-28)33-12-7-17-5-6-21(29-3)22(13-17)30-4/h5-6,13H,7-12,14,16H2,1-4H3
InChIKeyJGWBKXGUUSUZDN-UHFFFAOYSA-N
MW469.61 g/mol
LogP3.99
Rot. Bonds7

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

6-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 86281753) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 6-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID86281753
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name6-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCOc1ccc(CCSc2nc(N3CCOCC3)c3c(c2C#N)CC(C)(C)OC3)cc1OC
InChIInChI=1S/C25H31N3O4S/c1-25(2)14-18-19(15-26)24(27-23(20(18)16-32-25)28-8-10-31-11-9-28)33-12-7-17-5-6-21(29-3)22(13-17)30-4/h5-6,13H,7-12,14,16H2,1-4H3
InChIKeyJGWBKXGUUSUZDN-UHFFFAOYSA-N
XLogP3.99
TPSA76.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 6-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 86281753) is 6-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 6-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 6-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is COc1ccc(CCSc2nc(N3CCOCC3)c3c(c2C#N)CC(C)(C)OC3)cc1OC.
What is the InChIKey of 6-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is JGWBKXGUUSUZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-25(2)14-18-19(15-26)24(27-23(20(18)16-32-25)28-8-10-31-11-9-28)33-12-7-17-5-6-21(29-3)22(13-17)30-4/h5-6,13H,7-12,14,16H2,1-4H3.
What are the key properties of 6-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
6-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 469.61 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 86281753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).