propyl 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetate

C20H27N3O4S — CID 3265387

IUPACpropyl 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetate
SMILESCCCOC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2
InChIInChI=1S/C20H27N3O4S/c1-4-7-26-17(24)13-28-19-15(11-21)14-10-20(2,3)27-12-16(14)18(22-19)23-5-8-25-9-6-23/h4-10,12-13H2,1-3H3
InChIKeyIQYULQKFPGFJBJ-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.69
Rot. Bonds6

About propyl 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetate

propyl 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetate (PubChem CID 3265387) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is propyl 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepropyl 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetate
PubChem CID3265387
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Namepropyl 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetate
SMILESCCCOC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2
InChIInChI=1S/C20H27N3O4S/c1-4-7-26-17(24)13-28-19-15(11-21)14-10-20(2,3)27-12-16(14)18(22-19)23-5-8-25-9-6-23/h4-10,12-13H2,1-3H3
InChIKeyIQYULQKFPGFJBJ-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 propyl 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetate 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 propyl 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetate?
The IUPAC name of propyl 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetate (CID 3265387) is propyl 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetate.
What is the SMILES notation for propyl 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetate?
The canonical SMILES for propyl 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetate is CCCOC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2.
What is the InChIKey of propyl 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetate?
The InChIKey is IQYULQKFPGFJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-4-7-26-17(24)13-28-19-15(11-21)14-10-20(2,3)27-12-16(14)18(22-19)23-5-8-25-9-6-23/h4-10,12-13H2,1-3H3.
What are the key properties of propyl 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetate?
propyl 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetate 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 propyl 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetate is sourced from PubChem (CID 3265387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).