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

C23H25N3O2S — CID 658717

IUPAC3,3-dimethyl-6-phenacylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCC(=O)c3ccccc3)nc(N3CCCC3)c2CO1
InChIInChI=1S/C23H25N3O2S/c1-23(2)12-17-18(13-24)22(29-15-20(27)16-8-4-3-5-9-16)25-21(19(17)14-28-23)26-10-6-7-11-26/h3-5,8-9H,6-7,10-12,14-15H2,1-2H3
InChIKeyVSIQRRPVGRMJLL-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.38
Rot. Bonds5

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

3,3-dimethyl-6-phenacylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 658717) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 3,3-dimethyl-6-phenacylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-6-phenacylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID658717
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name3,3-dimethyl-6-phenacylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCC(=O)c3ccccc3)nc(N3CCCC3)c2CO1
InChIInChI=1S/C23H25N3O2S/c1-23(2)12-17-18(13-24)22(29-15-20(27)16-8-4-3-5-9-16)25-21(19(17)14-28-23)26-10-6-7-11-26/h3-5,8-9H,6-7,10-12,14-15H2,1-2H3
InChIKeyVSIQRRPVGRMJLL-UHFFFAOYSA-N
XLogP4.38
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3,3-dimethyl-6-phenacylsulfanyl-8-pyrrolidin-1-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 3,3-dimethyl-6-phenacylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 3,3-dimethyl-6-phenacylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 658717) is 3,3-dimethyl-6-phenacylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-6-phenacylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 3,3-dimethyl-6-phenacylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC1(C)Cc2c(C#N)c(SCC(=O)c3ccccc3)nc(N3CCCC3)c2CO1.
What is the InChIKey of 3,3-dimethyl-6-phenacylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is VSIQRRPVGRMJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-23(2)12-17-18(13-24)22(29-15-20(27)16-8-4-3-5-9-16)25-21(19(17)14-28-23)26-10-6-7-11-26/h3-5,8-9H,6-7,10-12,14-15H2,1-2H3.
What are the key properties of 3,3-dimethyl-6-phenacylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
3,3-dimethyl-6-phenacylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 407.54 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-phenacylsulfanyl-8-pyrrolidin-1-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 658717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).