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

C51H58ClN7O5S2 — CID 123806011

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

6-[2-[3-chloro-5-[[5-cyano-6-[2-[1-(2-methoxyethyl)indol-3-yl]ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 123806011) has the molecular formula C51H58ClN7O5S2 and a molecular weight of 948.66 g/mol. Its IUPAC name is 6-[2-[3-chloro-5-[[5-cyano-6-[2-[1-(2-methoxyethyl)indol-3-yl]ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-[3-chloro-5-[[5-cyano-6-[2-[1-(2-methoxyethyl)indol-3-yl]ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• PubChem CID: 123806011
• Molecular Formula: C51H58ClN7O5S2
• Molecular Weight: 948.66 g/mol
• Exact Mass: 947.36
• IUPAC Name: 6-[2-[3-chloro-5-[[5-cyano-6-[2-[1-(2-methoxyethyl)indol-3-yl]ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• SMILES: COCCn1cc(CCSc2nc(N3CCOCC3)c3c(c2C#N)CC(C)(Cc2cc(Cl)cc(CCSc4nc(N5CCOCC5)c5c(c4C#N)CC(C)(C)OC5)c2)OC3)c2ccccc21
• InChI: InChI=1S/C51H58ClN7O5S2/c1-50(2)27-39-41(29-53)48(55-46(43(39)32-63-50)57-12-17-61-18-13-57)65-21-9-34-23-35(25-37(52)24-34)26-51(3)28-40-42(30-54)49(56-47(44(40)33-64-51)58-14-19-62-20-15-58)66-22-10-36-31-59(11-16-60-4)45-8-6-5-7-38(36)45/h5-8,23-25,31H,9-22,26-28,32-33H2,1-4H3
• InChIKey: PSNKPEZHLHNIOC-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 130.92 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.66
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 6-[2-[3-chloro-5-[[5-cyano-6-[2-[1-(2-methoxyethyl)indol-3-yl]ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 123806011) is 6-[2-[3-chloro-5-[[5-cyano-6-[2-[1-(2-methoxyethyl)indol-3-yl]ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]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-chloro-5-[[5-cyano-6-[2-[1-(2-methoxyethyl)indol-3-yl]ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The canonical SMILES for 6-[2-[3-chloro-5-[[5-cyano-6-[2-[1-(2-methoxyethyl)indol-3-yl]ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is COCCn1cc(CCSc2nc(N3CCOCC3)c3c(c2C#N)CC(C)(Cc2cc(Cl)cc(CCSc4nc(N5CCOCC5)c5c(c4C#N)CC(C)(C)OC5)c2)OC3)c2ccccc21.

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

The InChIKey is PSNKPEZHLHNIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H58ClN7O5S2/c1-50(2)27-39-41(29-53)48(55-46(43(39)32-63-50)57-12-17-61-18-13-57)65-21-9-34-23-35(25-37(52)24-34)26-51(3)28-40-42(30-54)49(56-47(44(40)33-64-51)58-14-19-62-20-15-58)66-22-10-36-31-59(11-16-60-4)45-8-6-5-7-38(36)45/h5-8,23-25,31H,9-22,26-28,32-33H2,1-4H3.

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

6-[2-[3-chloro-5-[[5-cyano-6-[2-[1-(2-methoxyethyl)indol-3-yl]ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 948.66 g/mol, XLogP of 8.74, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-chloro-5-[[5-cyano-6-[2-[1-(2-methoxyethyl)indol-3-yl]ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]phenyl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 123806011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).