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

C26H34N4O3S — CID 86281626

IUPAC8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-phenoxyethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCOCCN1CCN(c2nc(SCCOc3ccccc3)c(C#N)c3c2COC(C)(C)C3)CC1
InChIInChI=1S/C26H34N4O3S/c1-26(2)17-21-22(18-27)25(34-16-15-32-20-7-5-4-6-8-20)28-24(23(21)19-33-26)30-11-9-29(10-12-30)13-14-31-3/h4-8H,9-17,19H2,1-3H3
InChIKeyRCGLHBLSYIPBOX-UHFFFAOYSA-N
MW482.65 g/mol
LogP3.74
Rot. Bonds9

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

8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-phenoxyethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 86281626) has the molecular formula C26H34N4O3S and a molecular weight of 482.65 g/mol. Its IUPAC name is 8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-phenoxyethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-phenoxyethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID86281626
Molecular FormulaC26H34N4O3S
Molecular Weight482.65 g/mol
Exact Mass482.24
IUPAC Name8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-phenoxyethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCOCCN1CCN(c2nc(SCCOc3ccccc3)c(C#N)c3c2COC(C)(C)C3)CC1
InChIInChI=1S/C26H34N4O3S/c1-26(2)17-21-22(18-27)25(34-16-15-32-20-7-5-4-6-8-20)28-24(23(21)19-33-26)30-11-9-29(10-12-30)13-14-31-3/h4-8H,9-17,19H2,1-3H3
InChIKeyRCGLHBLSYIPBOX-UHFFFAOYSA-N
XLogP3.74
TPSA70.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-phenoxyethylsulfanyl)-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-phenoxyethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 86281626) is 8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-phenoxyethylsulfanyl)-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-phenoxyethylsulfanyl)-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-phenoxyethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is COCCN1CCN(c2nc(SCCOc3ccccc3)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-phenoxyethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is RCGLHBLSYIPBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3S/c1-26(2)17-21-22(18-27)25(34-16-15-32-20-7-5-4-6-8-20)28-24(23(21)19-33-26)30-11-9-29(10-12-30)13-14-31-3/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-phenoxyethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-phenoxyethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 482.65 g/mol, XLogP of 3.74, 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]-3,3-dimethyl-6-(2-phenoxyethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 86281626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).