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

C24H30N4OS — CID 86282301

IUPAC3,3-dimethyl-8-(4-methylpiperazin-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCN1CCN(c2nc(SCCc3ccccc3)c(C#N)c3c2COC(C)(C)C3)CC1
InChIInChI=1S/C24H30N4OS/c1-24(2)15-19-20(16-25)23(30-14-9-18-7-5-4-6-8-18)26-22(21(19)17-29-24)28-12-10-27(3)11-13-28/h4-8H,9-15,17H2,1-3H3
InChIKeyKEPIACTZJMGTAB-UHFFFAOYSA-N
MW422.60 g/mol
LogP3.89
Rot. Bonds5

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

3,3-dimethyl-8-(4-methylpiperazin-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 86282301) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is 3,3-dimethyl-8-(4-methylpiperazin-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-8-(4-methylpiperazin-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID86282301
Molecular FormulaC24H30N4OS
Molecular Weight422.60 g/mol
Exact Mass422.21
IUPAC Name3,3-dimethyl-8-(4-methylpiperazin-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCN1CCN(c2nc(SCCc3ccccc3)c(C#N)c3c2COC(C)(C)C3)CC1
InChIInChI=1S/C24H30N4OS/c1-24(2)15-19-20(16-25)23(30-14-9-18-7-5-4-6-8-18)26-22(21(19)17-29-24)28-12-10-27(3)11-13-28/h4-8H,9-15,17H2,1-3H3
InChIKeyKEPIACTZJMGTAB-UHFFFAOYSA-N
XLogP3.89
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-8-(4-methylpiperazin-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 3,3-dimethyl-8-(4-methylpiperazin-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 86282301) is 3,3-dimethyl-8-(4-methylpiperazin-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-8-(4-methylpiperazin-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 3,3-dimethyl-8-(4-methylpiperazin-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CN1CCN(c2nc(SCCc3ccccc3)c(C#N)c3c2COC(C)(C)C3)CC1.
What is the InChIKey of 3,3-dimethyl-8-(4-methylpiperazin-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is KEPIACTZJMGTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4OS/c1-24(2)15-19-20(16-25)23(30-14-9-18-7-5-4-6-8-18)26-22(21(19)17-29-24)28-12-10-27(3)11-13-28/h4-8H,9-15,17H2,1-3H3.
What are the key properties of 3,3-dimethyl-8-(4-methylpiperazin-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
3,3-dimethyl-8-(4-methylpiperazin-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 422.60 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-8-(4-methylpiperazin-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 86282301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).