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

C27H36N4O3S — CID 86281622

IUPAC8-[4-(2-methoxyethyl)piperazin-1-yl]-6-[2-(4-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCOCCN1CCN(c2nc(SCCc3ccc(OC)cc3)c(C#N)c3c2COC(C)(C)C3)CC1
InChIInChI=1S/C27H36N4O3S/c1-27(2)17-22-23(18-28)26(35-16-9-20-5-7-21(33-4)8-6-20)29-25(24(22)19-34-27)31-12-10-30(11-13-31)14-15-32-3/h5-8H,9-17,19H2,1-4H3
InChIKeyHLGAWPUBIZGODD-UHFFFAOYSA-N
MW496.68 g/mol
LogP3.92
Rot. Bonds9

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

8-[4-(2-methoxyethyl)piperazin-1-yl]-6-[2-(4-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 86281622) has the molecular formula C27H36N4O3S and a molecular weight of 496.68 g/mol. Its IUPAC name is 8-[4-(2-methoxyethyl)piperazin-1-yl]-6-[2-(4-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name8-[4-(2-methoxyethyl)piperazin-1-yl]-6-[2-(4-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID86281622
Molecular FormulaC27H36N4O3S
Molecular Weight496.68 g/mol
Exact Mass496.25
IUPAC Name8-[4-(2-methoxyethyl)piperazin-1-yl]-6-[2-(4-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCOCCN1CCN(c2nc(SCCc3ccc(OC)cc3)c(C#N)c3c2COC(C)(C)C3)CC1
InChIInChI=1S/C27H36N4O3S/c1-27(2)17-22-23(18-28)26(35-16-9-20-5-7-21(33-4)8-6-20)29-25(24(22)19-34-27)31-12-10-30(11-13-31)14-15-32-3/h5-8H,9-17,19H2,1-4H3
InChIKeyHLGAWPUBIZGODD-UHFFFAOYSA-N
XLogP3.92
TPSA70.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.68
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-methoxyethyl)piperazin-1-yl]-6-[2-(4-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 8-[4-(2-methoxyethyl)piperazin-1-yl]-6-[2-(4-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 86281622) is 8-[4-(2-methoxyethyl)piperazin-1-yl]-6-[2-(4-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 8-[4-(2-methoxyethyl)piperazin-1-yl]-6-[2-(4-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 8-[4-(2-methoxyethyl)piperazin-1-yl]-6-[2-(4-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is COCCN1CCN(c2nc(SCCc3ccc(OC)cc3)c(C#N)c3c2COC(C)(C)C3)CC1.
What is the InChIKey of 8-[4-(2-methoxyethyl)piperazin-1-yl]-6-[2-(4-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is HLGAWPUBIZGODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3S/c1-27(2)17-22-23(18-28)26(35-16-9-20-5-7-21(33-4)8-6-20)29-25(24(22)19-34-27)31-12-10-30(11-13-31)14-15-32-3/h5-8H,9-17,19H2,1-4H3.
What are the key properties of 8-[4-(2-methoxyethyl)piperazin-1-yl]-6-[2-(4-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
8-[4-(2-methoxyethyl)piperazin-1-yl]-6-[2-(4-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 496.68 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2-methoxyethyl)piperazin-1-yl]-6-[2-(4-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 86281622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).