6-[2-[3-[[6-[2-(3-chlorophenyl)ethylsulfanyl]-5-cyano-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-methylphenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C47H53ClN6O4S2 — CID 123883034

About 6-[2-[3-[[6-[2-(3-chlorophenyl)ethylsulfanyl]-5-cyano-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-methylphenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

6-[2-[3-[[6-[2-(3-chlorophenyl)ethylsulfanyl]-5-cyano-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-methylphenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 123883034) has the molecular formula C47H53ClN6O4S2 and a molecular weight of 865.57 g/mol. Its IUPAC name is 6-[2-[3-[[6-[2-(3-chlorophenyl)ethylsulfanyl]-5-cyano-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-methylphenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-[3-[[6-[2-(3-chlorophenyl)ethylsulfanyl]-5-cyano-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-methylphenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• PubChem CID: 123883034
• Molecular Formula: C47H53ClN6O4S2
• Molecular Weight: 865.57 g/mol
• Exact Mass: 864.33
• IUPAC Name: 6-[2-[3-[[6-[2-(3-chlorophenyl)ethylsulfanyl]-5-cyano-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-methylphenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• SMILES: Cc1cc(CCSc2nc(N3CCOCC3)c3c(c2C#N)CC(C)(C)OC3)cc(CC2(C)Cc3c(C#N)c(SCCc4cccc(Cl)c4)nc(N4CCOCC4)c3CO2)c1
• InChI: InChI=1S/C47H53ClN6O4S2/c1-31-20-33(9-19-60-44-38(27-49)36-25-46(2,3)57-29-40(36)42(51-44)53-10-14-55-15-11-53)22-34(21-31)24-47(4)26-37-39(28-50)45(59-18-8-32-6-5-7-35(48)23-32)52-43(41(37)30-58-47)54-12-16-56-17-13-54/h5-7,20-23H,8-19,24-26,29-30H2,1-4H3
• InChIKey: PYVYGJAYTYUHFM-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 116.76 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.57
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 6-[2-[3-[[6-[2-(3-chlorophenyl)ethylsulfanyl]-5-cyano-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-methylphenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 123883034) is 6-[2-[3-[[6-[2-(3-chlorophenyl)ethylsulfanyl]-5-cyano-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-methylphenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

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

The canonical SMILES for 6-[2-[3-[[6-[2-(3-chlorophenyl)ethylsulfanyl]-5-cyano-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-methylphenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is Cc1cc(CCSc2nc(N3CCOCC3)c3c(c2C#N)CC(C)(C)OC3)cc(CC2(C)Cc3c(C#N)c(SCCc4cccc(Cl)c4)nc(N4CCOCC4)c3CO2)c1.

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

The InChIKey is PYVYGJAYTYUHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53ClN6O4S2/c1-31-20-33(9-19-60-44-38(27-49)36-25-46(2,3)57-29-40(36)42(51-44)53-10-14-55-15-11-53)22-34(21-31)24-47(4)26-37-39(28-50)45(59-18-8-32-6-5-7-35(48)23-32)52-43(41(37)30-58-47)54-12-16-56-17-13-54/h5-7,20-23H,8-19,24-26,29-30H2,1-4H3.

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

6-[2-[3-[[6-[2-(3-chlorophenyl)ethylsulfanyl]-5-cyano-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-methylphenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 865.57 g/mol, XLogP of 8.45, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-[[6-[2-(3-chlorophenyl)ethylsulfanyl]-5-cyano-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-5-methylphenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 123883034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).