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

C24H29N3O3S — CID 86281092

IUPAC6-[2-(3-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCOc1cccc(CCSc2nc(N3CCOCC3)c3c(c2C#N)CC(C)(C)OC3)c1
InChIInChI=1S/C24H29N3O3S/c1-24(2)14-19-20(15-25)23(31-12-7-17-5-4-6-18(13-17)28-3)26-22(21(19)16-30-24)27-8-10-29-11-9-27/h4-6,13H,7-12,14,16H2,1-3H3
InChIKeyKJLIRDLEUVPPID-UHFFFAOYSA-N
MW439.58 g/mol
LogP3.98
Rot. Bonds6

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

6-[2-(3-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 86281092) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 6-[2-(3-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-[2-(3-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID86281092
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name6-[2-(3-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCOc1cccc(CCSc2nc(N3CCOCC3)c3c(c2C#N)CC(C)(C)OC3)c1
InChIInChI=1S/C24H29N3O3S/c1-24(2)14-19-20(15-25)23(31-12-7-17-5-4-6-18(13-17)28-3)26-22(21(19)16-30-24)27-8-10-29-11-9-27/h4-6,13H,7-12,14,16H2,1-3H3
InChIKeyKJLIRDLEUVPPID-UHFFFAOYSA-N
XLogP3.98
TPSA67.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 6-[2-(3-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 86281092) is 6-[2-(3-methoxyphenyl)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-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 6-[2-(3-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is COc1cccc(CCSc2nc(N3CCOCC3)c3c(c2C#N)CC(C)(C)OC3)c1.
What is the InChIKey of 6-[2-(3-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is KJLIRDLEUVPPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-24(2)14-19-20(15-25)23(31-12-7-17-5-4-6-18(13-17)28-3)26-22(21(19)16-30-24)27-8-10-29-11-9-27/h4-6,13H,7-12,14,16H2,1-3H3.
What are the key properties of 6-[2-(3-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
6-[2-(3-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 439.58 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 86281092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).