3-[3-cyano-3-[3-[1-[2-methoxyethyl(methyl)amino]ethenyl]-6,6-dimethyl-2,5-dihydropyran-4-yl]prop-2-enyl]-6-[2-[5-[[5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-3-pyridinyl]ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C64H80N10O6S2 — CID 123589263

About 3-[3-cyano-3-[3-[1-[2-methoxyethyl(methyl)amino]ethenyl]-6,6-dimethyl-2,5-dihydropyran-4-yl]prop-2-enyl]-6-[2-[5-[[5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-3-pyridinyl]ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

3-[3-cyano-3-[3-[1-[2-methoxyethyl(methyl)amino]ethenyl]-6,6-dimethyl-2,5-dihydropyran-4-yl]prop-2-enyl]-6-[2-[5-[[5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-3-pyridinyl]ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 123589263) has the molecular formula C64H80N10O6S2 and a molecular weight of 1149.54 g/mol. Its IUPAC name is 3-[3-cyano-3-[3-[1-[2-methoxyethyl(methyl)amino]ethenyl]-6,6-dimethyl-2,5-dihydropyran-4-yl]prop-2-enyl]-6-[2-[5-[[5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-3-pyridinyl]ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[3-cyano-3-[3-[1-[2-methoxyethyl(methyl)amino]ethenyl]-6,6-dimethyl-2,5-dihydropyran-4-yl]prop-2-enyl]-6-[2-[5-[[5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-3-pyridinyl]ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• PubChem CID: 123589263
• Molecular Formula: C64H80N10O6S2
• Molecular Weight: 1149.54 g/mol
• Exact Mass: 1148.57
• IUPAC Name: 3-[3-cyano-3-[3-[1-[2-methoxyethyl(methyl)amino]ethenyl]-6,6-dimethyl-2,5-dihydropyran-4-yl]prop-2-enyl]-6-[2-[5-[[5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-3-pyridinyl]ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
• SMILES: C=C(C1=C(C(C#N)=CCC2(C)Cc3c(C#N)c(SCCc4cncc(CC5(C)Cc6c(C#N)c(SCCc7ccccc7)nc(N7CCN(CCOC)CC7)c6CO5)c4)nc(N4CCOCC4)c3CO2)CC(C)(C)OC1)N(C)CCOC
• InChI: InChI=1S/C64H80N10O6S2/c1-45(71(6)22-26-75-7)55-42-78-62(2,3)34-50(55)49(37-65)14-17-63(4)35-51-53(38-66)60(70-59(56(51)43-79-63)74-24-28-77-29-25-74)82-31-16-47-32-48(41-68-40-47)33-64(5)36-52-54(39-67)61(81-30-15-46-12-10-9-11-13-46)69-58(57(52)44-80-64)73-20-18-72(19-21-73)23-27-76-8/h9-14,32,40-41H,1,15-31,33-36,42-44H2,2-8H3
• InChIKey: LRNVIEDDOPMRFD-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 178.38 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.54
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-cyano-3-[3-[1-[2-methoxyethyl(methyl)amino]ethenyl]-6,6-dimethyl-2,5-dihydropyran-4-yl]prop-2-enyl]-6-[2-[5-[[5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-3-pyridinyl]ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The IUPAC name of 3-[3-cyano-3-[3-[1-[2-methoxyethyl(methyl)amino]ethenyl]-6,6-dimethyl-2,5-dihydropyran-4-yl]prop-2-enyl]-6-[2-[5-[[5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-3-pyridinyl]ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 123589263) is 3-[3-cyano-3-[3-[1-[2-methoxyethyl(methyl)amino]ethenyl]-6,6-dimethyl-2,5-dihydropyran-4-yl]prop-2-enyl]-6-[2-[5-[[5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-3-pyridinyl]ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

What is the SMILES notation for 3-[3-cyano-3-[3-[1-[2-methoxyethyl(methyl)amino]ethenyl]-6,6-dimethyl-2,5-dihydropyran-4-yl]prop-2-enyl]-6-[2-[5-[[5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-3-pyridinyl]ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The canonical SMILES for 3-[3-cyano-3-[3-[1-[2-methoxyethyl(methyl)amino]ethenyl]-6,6-dimethyl-2,5-dihydropyran-4-yl]prop-2-enyl]-6-[2-[5-[[5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-3-pyridinyl]ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is C=C(C1=C(C(C#N)=CCC2(C)Cc3c(C#N)c(SCCc4cncc(CC5(C)Cc6c(C#N)c(SCCc7ccccc7)nc(N7CCN(CCOC)CC7)c6CO5)c4)nc(N4CCOCC4)c3CO2)CC(C)(C)OC1)N(C)CCOC.

What is the InChIKey of 3-[3-cyano-3-[3-[1-[2-methoxyethyl(methyl)amino]ethenyl]-6,6-dimethyl-2,5-dihydropyran-4-yl]prop-2-enyl]-6-[2-[5-[[5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-3-pyridinyl]ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

The InChIKey is LRNVIEDDOPMRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H80N10O6S2/c1-45(71(6)22-26-75-7)55-42-78-62(2,3)34-50(55)49(37-65)14-17-63(4)35-51-53(38-66)60(70-59(56(51)43-79-63)74-24-28-77-29-25-74)82-31-16-47-32-48(41-68-40-47)33-64(5)36-52-54(39-67)61(81-30-15-46-12-10-9-11-13-46)69-58(57(52)44-80-64)73-20-18-72(19-21-73)23-27-76-8/h9-14,32,40-41H,1,15-31,33-36,42-44H2,2-8H3.

What are the key properties of 3-[3-cyano-3-[3-[1-[2-methoxyethyl(methyl)amino]ethenyl]-6,6-dimethyl-2,5-dihydropyran-4-yl]prop-2-enyl]-6-[2-[5-[[5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-3-pyridinyl]ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?

3-[3-cyano-3-[3-[1-[2-methoxyethyl(methyl)amino]ethenyl]-6,6-dimethyl-2,5-dihydropyran-4-yl]prop-2-enyl]-6-[2-[5-[[5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-3-pyridinyl]ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 1149.54 g/mol, XLogP of 9.22, 23 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-cyano-3-[3-[1-[2-methoxyethyl(methyl)amino]ethenyl]-6,6-dimethyl-2,5-dihydropyran-4-yl]prop-2-enyl]-6-[2-[5-[[5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-3-pyridinyl]ethylsulfanyl]-3-methyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 123589263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).