6-[2-[4-[[6-[2-(4-chlorophenoxy)ethylsulfanyl]-5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-1,3-dioxan-2-yl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C50H67ClN8O7S2 — CID 123657063

IUPAC6-[2-[4-[[6-[2-(4-chlorophenoxy)ethylsulfanyl]-5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-1,3-dioxan-2-yl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCOCCN1CCN(c2nc(SCCC3OCCC(CC4(C)Cc5c(C#N)c(SCCOc6ccc(Cl)cc6)nc(N6CCN(CCOC)CC6)c5CO4)O3)c(C#N)c3c2COC(C)(C)C3)CC1
InChIInChI=1S/C50H67ClN8O7S2/c1-49(2)29-38-40(31-52)47(54-45(42(38)33-64-49)58-16-12-56(13-17-58)20-23-60-4)67-26-11-44-63-22-10-37(66-44)28-50(3)30-39-41(32-53)48(68-27-25-62-36-8-6-35(51)7-9-36)55-46(43(39)34-65-50)59-18-14-57(15-19-59)21-24-61-5/h6-9,37,44H,10-30,33-34H2,1-5H3
InChIKeyATQSHHQFSNCFLP-UHFFFAOYSA-N
MW991.72 g/mol
LogP6.97
Rot. Bonds19

About 6-[2-[4-[[6-[2-(4-chlorophenoxy)ethylsulfanyl]-5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-1,3-dioxan-2-yl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

6-[2-[4-[[6-[2-(4-chlorophenoxy)ethylsulfanyl]-5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-1,3-dioxan-2-yl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 123657063) has the molecular formula C50H67ClN8O7S2 and a molecular weight of 991.72 g/mol. Its IUPAC name is 6-[2-[4-[[6-[2-(4-chlorophenoxy)ethylsulfanyl]-5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-1,3-dioxan-2-yl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-[2-[4-[[6-[2-(4-chlorophenoxy)ethylsulfanyl]-5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-1,3-dioxan-2-yl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID123657063
Molecular FormulaC50H67ClN8O7S2
Molecular Weight991.72 g/mol
Exact Mass990.43
IUPAC Name6-[2-[4-[[6-[2-(4-chlorophenoxy)ethylsulfanyl]-5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-1,3-dioxan-2-yl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCOCCN1CCN(c2nc(SCCC3OCCC(CC4(C)Cc5c(C#N)c(SCCOc6ccc(Cl)cc6)nc(N6CCN(CCOC)CC6)c5CO4)O3)c(C#N)c3c2COC(C)(C)C3)CC1
InChIInChI=1S/C50H67ClN8O7S2/c1-49(2)29-38-40(31-52)47(54-45(42(38)33-64-49)58-16-12-56(13-17-58)20-23-60-4)67-26-11-44-63-22-10-37(66-44)28-50(3)30-39-41(32-53)48(68-27-25-62-36-8-6-35(51)7-9-36)55-46(43(39)34-65-50)59-18-14-57(15-19-59)21-24-61-5/h6-9,37,44H,10-30,33-34H2,1-5H3
InChIKeyATQSHHQFSNCFLP-UHFFFAOYSA-N
XLogP6.97
TPSA150.93 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.72
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 6-[2-[4-[[6-[2-(4-chlorophenoxy)ethylsulfanyl]-5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-1,3-dioxan-2-yl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[[6-[2-(4-chlorophenoxy)ethylsulfanyl]-5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-1,3-dioxan-2-yl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 6-[2-[4-[[6-[2-(4-chlorophenoxy)ethylsulfanyl]-5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-1,3-dioxan-2-yl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 123657063) is 6-[2-[4-[[6-[2-(4-chlorophenoxy)ethylsulfanyl]-5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-1,3-dioxan-2-yl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 6-[2-[4-[[6-[2-(4-chlorophenoxy)ethylsulfanyl]-5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-1,3-dioxan-2-yl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 6-[2-[4-[[6-[2-(4-chlorophenoxy)ethylsulfanyl]-5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-1,3-dioxan-2-yl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is COCCN1CCN(c2nc(SCCC3OCCC(CC4(C)Cc5c(C#N)c(SCCOc6ccc(Cl)cc6)nc(N6CCN(CCOC)CC6)c5CO4)O3)c(C#N)c3c2COC(C)(C)C3)CC1.
What is the InChIKey of 6-[2-[4-[[6-[2-(4-chlorophenoxy)ethylsulfanyl]-5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-1,3-dioxan-2-yl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is ATQSHHQFSNCFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H67ClN8O7S2/c1-49(2)29-38-40(31-52)47(54-45(42(38)33-64-49)58-16-12-56(13-17-58)20-23-60-4)67-26-11-44-63-22-10-37(66-44)28-50(3)30-39-41(32-53)48(68-27-25-62-36-8-6-35(51)7-9-36)55-46(43(39)34-65-50)59-18-14-57(15-19-59)21-24-61-5/h6-9,37,44H,10-30,33-34H2,1-5H3.
What are the key properties of 6-[2-[4-[[6-[2-(4-chlorophenoxy)ethylsulfanyl]-5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-1,3-dioxan-2-yl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
6-[2-[4-[[6-[2-(4-chlorophenoxy)ethylsulfanyl]-5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-1,3-dioxan-2-yl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 991.72 g/mol, XLogP of 6.97, 19 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[[6-[2-(4-chlorophenoxy)ethylsulfanyl]-5-cyano-8-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-1,4-dihydropyrano[3,4-c]pyridin-3-yl]methyl]-1,3-dioxan-2-yl]ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 123657063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).