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

C25H33N5O2S — CID 86282573

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

8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-pyridin-2-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 86282573) has the molecular formula C25H33N5O2S and a molecular weight of 467.64 g/mol. Its IUPAC name is 8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-pyridin-2-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-pyridin-2-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• PubChem CID: 86282573
• Molecular Formula: C25H33N5O2S
• Molecular Weight: 467.64 g/mol
• Exact Mass: 467.24
• IUPAC Name: 8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-pyridin-2-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• SMILES: COCCN1CCN(c2nc(SCCc3ccccn3)c(C#N)c3c2COC(C)(C)C3)CC1
• InChI: InChI=1S/C25H33N5O2S/c1-25(2)16-20-21(17-26)24(33-15-7-19-6-4-5-8-27-19)28-23(22(20)18-32-25)30-11-9-29(10-12-30)13-14-31-3/h4-6,8H,7,9-16,18H2,1-3H3
• InChIKey: GRXXRHILAJLNGG-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 74.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.64
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-pyridin-2-ylethylsulfanyl)-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-pyridin-2-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 86282573) is 8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-pyridin-2-ylethylsulfanyl)-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-pyridin-2-ylethylsulfanyl)-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-pyridin-2-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is COCCN1CCN(c2nc(SCCc3ccccn3)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-pyridin-2-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The InChIKey is GRXXRHILAJLNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2S/c1-25(2)16-20-21(17-26)24(33-15-7-19-6-4-5-8-27-19)28-23(22(20)18-32-25)30-11-9-29(10-12-30)13-14-31-3/h4-6,8H,7,9-16,18H2,1-3H3.

What are the key properties of 8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-pyridin-2-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-pyridin-2-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 467.64 g/mol, XLogP of 3.30, 8 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-pyridin-2-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 86282573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).