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

C23H25N3O3S — CID 1350038

IUPAC3,3-dimethyl-8-morpholin-4-yl-6-phenacylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCC(=O)c3ccccc3)nc(N3CCOCC3)c2CO1
InChIInChI=1S/C23H25N3O3S/c1-23(2)12-17-18(13-24)22(30-15-20(27)16-6-4-3-5-7-16)25-21(19(17)14-29-23)26-8-10-28-11-9-26/h3-7H,8-12,14-15H2,1-2H3
InChIKeyGURONSBEPSPNLT-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.62
Rot. Bonds5

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

3,3-dimethyl-8-morpholin-4-yl-6-phenacylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 1350038) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 3,3-dimethyl-8-morpholin-4-yl-6-phenacylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-8-morpholin-4-yl-6-phenacylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID1350038
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name3,3-dimethyl-8-morpholin-4-yl-6-phenacylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCC(=O)c3ccccc3)nc(N3CCOCC3)c2CO1
InChIInChI=1S/C23H25N3O3S/c1-23(2)12-17-18(13-24)22(30-15-20(27)16-6-4-3-5-7-16)25-21(19(17)14-29-23)26-8-10-28-11-9-26/h3-7H,8-12,14-15H2,1-2H3
InChIKeyGURONSBEPSPNLT-UHFFFAOYSA-N
XLogP3.62
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.62
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-phenacylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 3,3-dimethyl-8-morpholin-4-yl-6-phenacylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 1350038) is 3,3-dimethyl-8-morpholin-4-yl-6-phenacylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-8-morpholin-4-yl-6-phenacylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 3,3-dimethyl-8-morpholin-4-yl-6-phenacylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC1(C)Cc2c(C#N)c(SCC(=O)c3ccccc3)nc(N3CCOCC3)c2CO1.
What is the InChIKey of 3,3-dimethyl-8-morpholin-4-yl-6-phenacylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is GURONSBEPSPNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-23(2)12-17-18(13-24)22(30-15-20(27)16-6-4-3-5-7-16)25-21(19(17)14-29-23)26-8-10-28-11-9-26/h3-7H,8-12,14-15H2,1-2H3.
What are the key properties of 3,3-dimethyl-8-morpholin-4-yl-6-phenacylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
3,3-dimethyl-8-morpholin-4-yl-6-phenacylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 423.54 g/mol, XLogP of 3.62, 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-phenacylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 1350038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).