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

C20H29N3O2S — CID 658089

IUPAC3,3-dimethyl-8-morpholin-4-yl-6-pentylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCCCCCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2
InChIInChI=1S/C20H29N3O2S/c1-4-5-6-11-26-19-16(13-21)15-12-20(2,3)25-14-17(15)18(22-19)23-7-9-24-10-8-23/h4-12,14H2,1-3H3
InChIKeyPOOKDZDSXYRARJ-UHFFFAOYSA-N
MW375.54 g/mol
LogP3.92
Rot. Bonds6

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

3,3-dimethyl-8-morpholin-4-yl-6-pentylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 658089) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is 3,3-dimethyl-8-morpholin-4-yl-6-pentylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-8-morpholin-4-yl-6-pentylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID658089
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC Name3,3-dimethyl-8-morpholin-4-yl-6-pentylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCCCCCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2
InChIInChI=1S/C20H29N3O2S/c1-4-5-6-11-26-19-16(13-21)15-12-20(2,3)25-14-17(15)18(22-19)23-7-9-24-10-8-23/h4-12,14H2,1-3H3
InChIKeyPOOKDZDSXYRARJ-UHFFFAOYSA-N
XLogP3.92
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-8-morpholin-4-yl-6-pentylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 3,3-dimethyl-8-morpholin-4-yl-6-pentylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 658089) is 3,3-dimethyl-8-morpholin-4-yl-6-pentylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-8-morpholin-4-yl-6-pentylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 3,3-dimethyl-8-morpholin-4-yl-6-pentylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CCCCCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2.
What is the InChIKey of 3,3-dimethyl-8-morpholin-4-yl-6-pentylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is POOKDZDSXYRARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-4-5-6-11-26-19-16(13-21)15-12-20(2,3)25-14-17(15)18(22-19)23-7-9-24-10-8-23/h4-12,14H2,1-3H3.
What are the key properties of 3,3-dimethyl-8-morpholin-4-yl-6-pentylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
3,3-dimethyl-8-morpholin-4-yl-6-pentylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 375.54 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-8-morpholin-4-yl-6-pentylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 658089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).