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

C20H27N3O4S — CID 1205092

IUPACethyl (2R)-2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]propanoate
SMILESCCOC(=O)[C@@H](C)Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2
InChIInChI=1S/C20H27N3O4S/c1-5-26-19(24)13(2)28-18-15(11-21)14-10-20(3,4)27-12-16(14)17(22-18)23-6-8-25-9-7-23/h13H,5-10,12H2,1-4H3/t13-/m1/s1
InChIKeySZBHORGVZOSENO-CYBMUJFWSA-N
MW405.52 g/mol
LogP2.68
Rot. Bonds5

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

ethyl (2R)-2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]propanoate (PubChem CID 1205092) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is ethyl (2R)-2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]propanoate
PubChem CID1205092
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Nameethyl (2R)-2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]propanoate
SMILESCCOC(=O)[C@@H](C)Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2
InChIInChI=1S/C20H27N3O4S/c1-5-26-19(24)13(2)28-18-15(11-21)14-10-20(3,4)27-12-16(14)17(22-18)23-6-8-25-9-7-23/h13H,5-10,12H2,1-4H3/t13-/m1/s1
InChIKeySZBHORGVZOSENO-CYBMUJFWSA-N
XLogP2.68
TPSA84.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(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 (2R)-2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]propanoate (CID 1205092) is ethyl (2R)-2-[(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 (2R)-2-[(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 (2R)-2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]propanoate is CCOC(=O)[C@@H](C)Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2.
What is the InChIKey of ethyl (2R)-2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]propanoate?
The InChIKey is SZBHORGVZOSENO-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-5-26-19(24)13(2)28-18-15(11-21)14-10-20(3,4)27-12-16(14)17(22-18)23-6-8-25-9-7-23/h13H,5-10,12H2,1-4H3/t13-/m1/s1.
What are the key properties of ethyl (2R)-2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]propanoate?
ethyl (2R)-2-[(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 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(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 1205092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).