ethyl 3-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]propanoate

C20H27N3O4S — CID 1038210

IUPACethyl 3-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]propanoate
SMILESCCOC(=O)CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2
InChIInChI=1S/C20H27N3O4S/c1-4-26-17(24)5-10-28-19-15(12-21)14-11-20(2,3)27-13-16(14)18(22-19)23-6-8-25-9-7-23/h4-11,13H2,1-3H3
InChIKeyOBXBPYYSUWHAGI-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.69
Rot. Bonds6

About ethyl 3-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]propanoate

ethyl 3-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]propanoate (PubChem CID 1038210) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is ethyl 3-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]propanoate
PubChem CID1038210
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Nameethyl 3-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]propanoate
SMILESCCOC(=O)CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2
InChIInChI=1S/C20H27N3O4S/c1-4-26-17(24)5-10-28-19-15(12-21)14-11-20(2,3)27-13-16(14)18(22-19)23-6-8-25-9-7-23/h4-11,13H2,1-3H3
InChIKeyOBXBPYYSUWHAGI-UHFFFAOYSA-N
XLogP2.69
TPSA84.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]propanoate?
The IUPAC name of ethyl 3-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]propanoate (CID 1038210) is ethyl 3-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl 3-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl 3-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]propanoate is CCOC(=O)CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2.
What is the InChIKey of ethyl 3-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]propanoate?
The InChIKey is OBXBPYYSUWHAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-4-26-17(24)5-10-28-19-15(12-21)14-11-20(2,3)27-13-16(14)18(22-19)23-6-8-25-9-7-23/h4-11,13H2,1-3H3.
What are the key properties of ethyl 3-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]propanoate?
ethyl 3-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]propanoate has a molecular weight of 405.52 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]propanoate is sourced from PubChem (CID 1038210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).