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

C24H29N3O3S — CID 86281752

IUPAC6-[2-(2-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCOc1ccccc1CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2
InChIInChI=1S/C24H29N3O3S/c1-24(2)14-18-19(15-25)23(31-13-8-17-6-4-5-7-21(17)28-3)26-22(20(18)16-30-24)27-9-11-29-12-10-27/h4-7H,8-14,16H2,1-3H3
InChIKeyBENNHOQSVJTZGE-UHFFFAOYSA-N
MW439.58 g/mol
LogP3.98
Rot. Bonds6

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

6-[2-(2-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 86281752) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 6-[2-(2-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-[2-(2-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID86281752
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name6-[2-(2-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCOc1ccccc1CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2
InChIInChI=1S/C24H29N3O3S/c1-24(2)14-18-19(15-25)23(31-13-8-17-6-4-5-7-21(17)28-3)26-22(20(18)16-30-24)27-9-11-29-12-10-27/h4-7H,8-14,16H2,1-3H3
InChIKeyBENNHOQSVJTZGE-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-(2-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 6-[2-(2-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 86281752) is 6-[2-(2-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-(2-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 6-[2-(2-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is COc1ccccc1CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2.
What is the InChIKey of 6-[2-(2-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is BENNHOQSVJTZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-24(2)14-18-19(15-25)23(31-13-8-17-6-4-5-7-21(17)28-3)26-22(20(18)16-30-24)27-9-11-29-12-10-27/h4-7H,8-14,16H2,1-3H3.
What are the key properties of 6-[2-(2-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
6-[2-(2-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-(2-methoxyphenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 86281752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).