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

C20H29N3O2S — CID 1051635

IUPAC3,3-dimethyl-6-(3-methylbutylsulfanyl)-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC(C)CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2
InChIInChI=1S/C20H29N3O2S/c1-14(2)5-10-26-19-16(12-21)15-11-20(3,4)25-13-17(15)18(22-19)23-6-8-24-9-7-23/h14H,5-11,13H2,1-4H3
InChIKeyIPIZYVXTSPGICW-UHFFFAOYSA-N
MW375.54 g/mol
LogP3.78
Rot. Bonds5

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

3,3-dimethyl-6-(3-methylbutylsulfanyl)-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 1051635) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is 3,3-dimethyl-6-(3-methylbutylsulfanyl)-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-6-(3-methylbutylsulfanyl)-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID1051635
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC Name3,3-dimethyl-6-(3-methylbutylsulfanyl)-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC(C)CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2
InChIInChI=1S/C20H29N3O2S/c1-14(2)5-10-26-19-16(12-21)15-11-20(3,4)25-13-17(15)18(22-19)23-6-8-24-9-7-23/h14H,5-11,13H2,1-4H3
InChIKeyIPIZYVXTSPGICW-UHFFFAOYSA-N
XLogP3.78
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-(3-methylbutylsulfanyl)-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 3,3-dimethyl-6-(3-methylbutylsulfanyl)-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 1051635) is 3,3-dimethyl-6-(3-methylbutylsulfanyl)-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-6-(3-methylbutylsulfanyl)-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 3,3-dimethyl-6-(3-methylbutylsulfanyl)-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC(C)CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2.
What is the InChIKey of 3,3-dimethyl-6-(3-methylbutylsulfanyl)-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is IPIZYVXTSPGICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-14(2)5-10-26-19-16(12-21)15-11-20(3,4)25-13-17(15)18(22-19)23-6-8-24-9-7-23/h14H,5-11,13H2,1-4H3.
What are the key properties of 3,3-dimethyl-6-(3-methylbutylsulfanyl)-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
3,3-dimethyl-6-(3-methylbutylsulfanyl)-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 375.54 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-(3-methylbutylsulfanyl)-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 1051635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).