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

C51H59N7O5S2 — CID 123785099

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

6-[2-[6-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(3-methoxyphenyl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-1H-indol-3-yl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 123785099) has the molecular formula C51H59N7O5S2 and a molecular weight of 914.21 g/mol. Its IUPAC name is 6-[2-[6-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(3-methoxyphenyl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-1H-indol-3-yl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-[6-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(3-methoxyphenyl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-1H-indol-3-yl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• PubChem CID: 123785099
• Molecular Formula: C51H59N7O5S2
• Molecular Weight: 914.21 g/mol
• Exact Mass: 913.40
• IUPAC Name: 6-[2-[6-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(3-methoxyphenyl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-1H-indol-3-yl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• SMILES: COc1cccc(CCSc2nc(N3CC(C)OC(C)C3)c3c(c2C#N)CC(C)(Cc2ccc4c(CCSc5nc(N6CCOCC6)c6c(c5C#N)CC(C)(C)OC6)c[nH]c4c2)OC3)c1
• InChI: InChI=1S/C51H59N7O5S2/c1-32-28-58(29-33(2)63-32)47-44-31-62-51(5,24-40(44)42(26-53)49(56-47)64-18-12-34-8-7-9-37(20-34)59-6)22-35-10-11-38-36(27-54-45(38)21-35)13-19-65-48-41(25-52)39-23-50(3,4)61-30-43(39)46(55-48)57-14-16-60-17-15-57/h7-11,20-21,27,32-33,54H,12-19,22-24,28-31H2,1-6H3
• InChIKey: KKWHYQCZFCEAHO-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 141.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.21
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 6-[2-[6-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(3-methoxyphenyl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-1H-indol-3-yl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 123785099) is 6-[2-[6-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(3-methoxyphenyl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-1H-indol-3-yl]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-[6-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(3-methoxyphenyl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-1H-indol-3-yl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The canonical SMILES for 6-[2-[6-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(3-methoxyphenyl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-1H-indol-3-yl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is COc1cccc(CCSc2nc(N3CC(C)OC(C)C3)c3c(c2C#N)CC(C)(Cc2ccc4c(CCSc5nc(N6CCOCC6)c6c(c5C#N)CC(C)(C)OC6)c[nH]c4c2)OC3)c1.

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

The InChIKey is KKWHYQCZFCEAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H59N7O5S2/c1-32-28-58(29-33(2)63-32)47-44-31-62-51(5,24-40(44)42(26-53)49(56-47)64-18-12-34-8-7-9-37(20-34)59-6)22-35-10-11-38-36(27-54-45(38)21-35)13-19-65-48-41(25-52)39-23-50(3,4)61-30-43(39)46(55-48)57-14-16-60-17-15-57/h7-11,20-21,27,32-33,54H,12-19,22-24,28-31H2,1-6H3.

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

6-[2-[6-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(3-methoxyphenyl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-1H-indol-3-yl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 914.21 g/mol, XLogP of 8.76, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[6-[[5-cyano-8-(2,6-dimethylmorpholin-4-yl)-6-[2-(3-methoxyphenyl)ethylsulfanyl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-1H-indol-3-yl]ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 123785099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).