8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C26H34N4O2S — CID 86282572

IUPAC8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCOCCN1CCN(c2nc(SCCc3ccccc3)c(C#N)c3c2COC(C)(C)C3)CC1
InChIInChI=1S/C26H34N4O2S/c1-26(2)17-21-22(18-27)25(33-16-9-20-7-5-4-6-8-20)28-24(23(21)19-32-26)30-12-10-29(11-13-30)14-15-31-3/h4-8H,9-17,19H2,1-3H3
InChIKeyWFZMGUFGPLFKEI-UHFFFAOYSA-N
MW466.65 g/mol
LogP3.91
Rot. Bonds8

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

8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 86282572) has the molecular formula C26H34N4O2S and a molecular weight of 466.65 g/mol. Its IUPAC name is 8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID86282572
Molecular FormulaC26H34N4O2S
Molecular Weight466.65 g/mol
Exact Mass466.24
IUPAC Name8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCOCCN1CCN(c2nc(SCCc3ccccc3)c(C#N)c3c2COC(C)(C)C3)CC1
InChIInChI=1S/C26H34N4O2S/c1-26(2)17-21-22(18-27)25(33-16-9-20-7-5-4-6-8-20)28-24(23(21)19-32-26)30-12-10-29(11-13-30)14-15-31-3/h4-8H,9-17,19H2,1-3H3
InChIKeyWFZMGUFGPLFKEI-UHFFFAOYSA-N
XLogP3.91
TPSA61.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.65
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 86282572) is 8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is COCCN1CCN(c2nc(SCCc3ccccc3)c(C#N)c3c2COC(C)(C)C3)CC1.
What is the InChIKey of 8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is WFZMGUFGPLFKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2S/c1-26(2)17-21-22(18-27)25(33-16-9-20-7-5-4-6-8-20)28-24(23(21)19-32-26)30-12-10-29(11-13-30)14-15-31-3/h4-8H,9-17,19H2,1-3H3.
What are the key properties of 8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 466.65 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 86282572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).