6-[2-[3-[[5-cyano-3-methyl-8-(4-methyl-1,4-diazepan-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-thiomorpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C48H57N7O2S3 — CID 123210151

About 6-[2-[3-[[5-cyano-3-methyl-8-(4-methyl-1,4-diazepan-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-thiomorpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

6-[2-[3-[[5-cyano-3-methyl-8-(4-methyl-1,4-diazepan-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-thiomorpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 123210151) has the molecular formula C48H57N7O2S3 and a molecular weight of 860.23 g/mol. Its IUPAC name is 6-[2-[3-[[5-cyano-3-methyl-8-(4-methyl-1,4-diazepan-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-thiomorpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-[3-[[5-cyano-3-methyl-8-(4-methyl-1,4-diazepan-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-thiomorpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• PubChem CID: 123210151
• Molecular Formula: C48H57N7O2S3
• Molecular Weight: 860.23 g/mol
• Exact Mass: 859.37
• IUPAC Name: 6-[2-[3-[[5-cyano-3-methyl-8-(4-methyl-1,4-diazepan-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-thiomorpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• SMILES: CN1CCCN(c2nc(SCCc3ccccc3)c(C#N)c3c2COC(C)(Cc2cccc(CCSc4nc(N5CCSCC5)c5c(c4C#N)CC(C)(C)OC5)c2)C3)CC1
• InChI: InChI=1S/C48H57N7O2S3/c1-47(2)28-37-39(30-49)45(52-44(41(37)32-56-47)55-20-24-58-25-21-55)60-23-15-35-12-8-13-36(26-35)27-48(3)29-38-40(31-50)46(59-22-14-34-10-6-5-7-11-34)51-43(42(38)33-57-48)54-17-9-16-53(4)18-19-54/h5-8,10-13,26H,9,14-25,27-29,32-33H2,1-4H3
• InChIKey: DITRUGLOFIMGJZ-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 101.54 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.23
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[[5-cyano-3-methyl-8-(4-methyl-1,4-diazepan-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-thiomorpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The IUPAC name of 6-[2-[3-[[5-cyano-3-methyl-8-(4-methyl-1,4-diazepan-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-thiomorpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 123210151) is 6-[2-[3-[[5-cyano-3-methyl-8-(4-methyl-1,4-diazepan-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-thiomorpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

What is the SMILES notation for 6-[2-[3-[[5-cyano-3-methyl-8-(4-methyl-1,4-diazepan-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-thiomorpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The canonical SMILES for 6-[2-[3-[[5-cyano-3-methyl-8-(4-methyl-1,4-diazepan-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-thiomorpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CN1CCCN(c2nc(SCCc3ccccc3)c(C#N)c3c2COC(C)(Cc2cccc(CCSc4nc(N5CCSCC5)c5c(c4C#N)CC(C)(C)OC5)c2)C3)CC1.

What is the InChIKey of 6-[2-[3-[[5-cyano-3-methyl-8-(4-methyl-1,4-diazepan-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-thiomorpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The InChIKey is DITRUGLOFIMGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57N7O2S3/c1-47(2)28-37-39(30-49)45(52-44(41(37)32-56-47)55-20-24-58-25-21-55)60-23-15-35-12-8-13-36(26-35)27-48(3)29-38-40(31-50)46(59-22-14-34-10-6-5-7-11-34)51-43(42(38)33-57-48)54-17-9-16-53(4)18-19-54/h5-8,10-13,26H,9,14-25,27-29,32-33H2,1-4H3.

What are the key properties of 6-[2-[3-[[5-cyano-3-methyl-8-(4-methyl-1,4-diazepan-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-thiomorpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

6-[2-[3-[[5-cyano-3-methyl-8-(4-methyl-1,4-diazepan-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-thiomorpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 860.23 g/mol, XLogP of 8.51, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-[[5-cyano-3-methyl-8-(4-methyl-1,4-diazepan-1-yl)-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-thiomorpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 123210151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).