3-[4-[4-(1-cyanoethenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]-4-[2-methoxyethyl(methyl)amino]but-3-enyl]-3-methyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C38H48N6O4S — CID 123718163

IUPAC3-[4-[4-(1-cyanoethenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]-4-[2-methoxyethyl(methyl)amino]but-3-enyl]-3-methyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESC=C(C#N)C1=C(C(=CCCC2(C)Cc3c(C#N)c(SCc4ccccn4)nc(N4CCOCC4)c3CO2)N(C)CCOC)COC(C)(C)C1
InChIInChI=1S/C38H48N6O4S/c1-27(22-39)29-20-37(2,3)47-24-32(29)34(43(5)14-17-45-6)11-9-12-38(4)21-30-31(23-40)36(49-26-28-10-7-8-13-41-28)42-35(33(30)25-48-38)44-15-18-46-19-16-44/h7-8,10-11,13H,1,9,12,14-21,24-26H2,2-6H3
InChIKeyRWASVIBZOABVQI-UHFFFAOYSA-N
MW684.91 g/mol
LogP6.13
Rot. Bonds13

About 3-[4-[4-(1-cyanoethenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]-4-[2-methoxyethyl(methyl)amino]but-3-enyl]-3-methyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

3-[4-[4-(1-cyanoethenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]-4-[2-methoxyethyl(methyl)amino]but-3-enyl]-3-methyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 123718163) has the molecular formula C38H48N6O4S and a molecular weight of 684.91 g/mol. Its IUPAC name is 3-[4-[4-(1-cyanoethenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]-4-[2-methoxyethyl(methyl)amino]but-3-enyl]-3-methyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-(1-cyanoethenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]-4-[2-methoxyethyl(methyl)amino]but-3-enyl]-3-methyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID123718163
Molecular FormulaC38H48N6O4S
Molecular Weight684.91 g/mol
Exact Mass684.35
IUPAC Name3-[4-[4-(1-cyanoethenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]-4-[2-methoxyethyl(methyl)amino]but-3-enyl]-3-methyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESC=C(C#N)C1=C(C(=CCCC2(C)Cc3c(C#N)c(SCc4ccccn4)nc(N4CCOCC4)c3CO2)N(C)CCOC)COC(C)(C)C1
InChIInChI=1S/C38H48N6O4S/c1-27(22-39)29-20-37(2,3)47-24-32(29)34(43(5)14-17-45-6)11-9-12-38(4)21-30-31(23-40)36(49-26-28-10-7-8-13-41-28)42-35(33(30)25-48-38)44-15-18-46-19-16-44/h7-8,10-11,13H,1,9,12,14-21,24-26H2,2-6H3
InChIKeyRWASVIBZOABVQI-UHFFFAOYSA-N
XLogP6.13
TPSA116.76 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.91
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[4-[4-(1-cyanoethenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]-4-[2-methoxyethyl(methyl)amino]but-3-enyl]-3-methyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1-cyanoethenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]-4-[2-methoxyethyl(methyl)amino]but-3-enyl]-3-methyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 3-[4-[4-(1-cyanoethenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]-4-[2-methoxyethyl(methyl)amino]but-3-enyl]-3-methyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 123718163) is 3-[4-[4-(1-cyanoethenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]-4-[2-methoxyethyl(methyl)amino]but-3-enyl]-3-methyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-(1-cyanoethenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]-4-[2-methoxyethyl(methyl)amino]but-3-enyl]-3-methyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 3-[4-[4-(1-cyanoethenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]-4-[2-methoxyethyl(methyl)amino]but-3-enyl]-3-methyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is C=C(C#N)C1=C(C(=CCCC2(C)Cc3c(C#N)c(SCc4ccccn4)nc(N4CCOCC4)c3CO2)N(C)CCOC)COC(C)(C)C1.
What is the InChIKey of 3-[4-[4-(1-cyanoethenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]-4-[2-methoxyethyl(methyl)amino]but-3-enyl]-3-methyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is RWASVIBZOABVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6O4S/c1-27(22-39)29-20-37(2,3)47-24-32(29)34(43(5)14-17-45-6)11-9-12-38(4)21-30-31(23-40)36(49-26-28-10-7-8-13-41-28)42-35(33(30)25-48-38)44-15-18-46-19-16-44/h7-8,10-11,13H,1,9,12,14-21,24-26H2,2-6H3.
What are the key properties of 3-[4-[4-(1-cyanoethenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]-4-[2-methoxyethyl(methyl)amino]but-3-enyl]-3-methyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
3-[4-[4-(1-cyanoethenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]-4-[2-methoxyethyl(methyl)amino]but-3-enyl]-3-methyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 684.91 g/mol, XLogP of 6.13, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1-cyanoethenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]-4-[2-methoxyethyl(methyl)amino]but-3-enyl]-3-methyl-8-morpholin-4-yl-6-(pyridin-2-ylmethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 123718163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).