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

C23H27N3O3S — CID 658842

IUPAC3,3-dimethyl-8-morpholin-4-yl-6-(2-phenoxyethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCCOc3ccccc3)nc(N3CCOCC3)c2CO1
InChIInChI=1S/C23H27N3O3S/c1-23(2)14-18-19(15-24)22(30-13-12-28-17-6-4-3-5-7-17)25-21(20(18)16-29-23)26-8-10-27-11-9-26/h3-7H,8-14,16H2,1-2H3
InChIKeyVEHUXZJCQVAXBE-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.81
Rot. Bonds6

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

3,3-dimethyl-8-morpholin-4-yl-6-(2-phenoxyethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 658842) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 3,3-dimethyl-8-morpholin-4-yl-6-(2-phenoxyethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-8-morpholin-4-yl-6-(2-phenoxyethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID658842
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name3,3-dimethyl-8-morpholin-4-yl-6-(2-phenoxyethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCCOc3ccccc3)nc(N3CCOCC3)c2CO1
InChIInChI=1S/C23H27N3O3S/c1-23(2)14-18-19(15-24)22(30-13-12-28-17-6-4-3-5-7-17)25-21(20(18)16-29-23)26-8-10-27-11-9-26/h3-7H,8-14,16H2,1-2H3
InChIKeyVEHUXZJCQVAXBE-UHFFFAOYSA-N
XLogP3.81
TPSA67.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-8-morpholin-4-yl-6-(2-phenoxyethylsulfanyl)-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 3,3-dimethyl-8-morpholin-4-yl-6-(2-phenoxyethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 3,3-dimethyl-8-morpholin-4-yl-6-(2-phenoxyethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 658842) is 3,3-dimethyl-8-morpholin-4-yl-6-(2-phenoxyethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-8-morpholin-4-yl-6-(2-phenoxyethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 3,3-dimethyl-8-morpholin-4-yl-6-(2-phenoxyethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC1(C)Cc2c(C#N)c(SCCOc3ccccc3)nc(N3CCOCC3)c2CO1.
What is the InChIKey of 3,3-dimethyl-8-morpholin-4-yl-6-(2-phenoxyethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is VEHUXZJCQVAXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-23(2)14-18-19(15-24)22(30-13-12-28-17-6-4-3-5-7-17)25-21(20(18)16-29-23)26-8-10-27-11-9-26/h3-7H,8-14,16H2,1-2H3.
What are the key properties of 3,3-dimethyl-8-morpholin-4-yl-6-(2-phenoxyethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
3,3-dimethyl-8-morpholin-4-yl-6-(2-phenoxyethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 425.55 g/mol, XLogP of 3.81, 6 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-phenoxyethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 658842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).