6-[2-(3-cyanophenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C24H26N4O2S — CID 86281624

IUPAC6-[2-(3-cyanophenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCCc3cccc(C#N)c3)nc(N3CCOCC3)c2CO1
InChIInChI=1S/C24H26N4O2S/c1-24(2)13-19-20(15-26)23(31-11-6-17-4-3-5-18(12-17)14-25)27-22(21(19)16-30-24)28-7-9-29-10-8-28/h3-5,12H,6-11,13,16H2,1-2H3
InChIKeyOXAIXTDHJWZCNK-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.85
Rot. Bonds5

About 6-[2-(3-cyanophenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

6-[2-(3-cyanophenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 86281624) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 6-[2-(3-cyanophenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-[2-(3-cyanophenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID86281624
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name6-[2-(3-cyanophenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCCc3cccc(C#N)c3)nc(N3CCOCC3)c2CO1
InChIInChI=1S/C24H26N4O2S/c1-24(2)13-19-20(15-26)23(31-11-6-17-4-3-5-18(12-17)14-25)27-22(21(19)16-30-24)28-7-9-29-10-8-28/h3-5,12H,6-11,13,16H2,1-2H3
InChIKeyOXAIXTDHJWZCNK-UHFFFAOYSA-N
XLogP3.85
TPSA82.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-cyanophenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 6-[2-(3-cyanophenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 86281624) is 6-[2-(3-cyanophenyl)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-cyanophenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 6-[2-(3-cyanophenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC1(C)Cc2c(C#N)c(SCCc3cccc(C#N)c3)nc(N3CCOCC3)c2CO1.
What is the InChIKey of 6-[2-(3-cyanophenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is OXAIXTDHJWZCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-24(2)13-19-20(15-26)23(31-11-6-17-4-3-5-18(12-17)14-25)27-22(21(19)16-30-24)28-7-9-29-10-8-28/h3-5,12H,6-11,13,16H2,1-2H3.
What are the key properties of 6-[2-(3-cyanophenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
6-[2-(3-cyanophenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 434.57 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-cyanophenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 86281624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).