ethyl 3-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-6-yl)sulfanyl]propanoate

C20H28N3O4S+ — CID 6960247

IUPACethyl 3-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-6-yl)sulfanyl]propanoate
SMILESCCOC(=O)CCSc1[nH+]c(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/p+1
InChIKeyOBXBPYYSUWHAGI-UHFFFAOYSA-O
MW406.53 g/mol
LogP2.11
Rot. Bonds6

About ethyl 3-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-6-yl)sulfanyl]propanoate

ethyl 3-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-6-yl)sulfanyl]propanoate (PubChem CID 6960247) has the molecular formula C20H28N3O4S+ and a molecular weight of 406.53 g/mol. Its IUPAC name is ethyl 3-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-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-7-ium-6-yl)sulfanyl]propanoate
PubChem CID6960247
Molecular FormulaC20H28N3O4S+
Molecular Weight406.53 g/mol
Exact Mass406.18
IUPAC Nameethyl 3-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-6-yl)sulfanyl]propanoate
SMILESCCOC(=O)CCSc1[nH+]c(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/p+1
InChIKeyOBXBPYYSUWHAGI-UHFFFAOYSA-O
XLogP2.11
TPSA85.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-6-yl)sulfanyl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

6-ethylsulfanyl-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-5-carbonitrile
CID 6942138
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
8-butyl-3,3-dimethyl-6-(2-morpholin-4-yl-2-oxoethoxy)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 71702253
2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 20895497
3,3-dimethyl-8-morpholin-4-yl-6-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 1422474
3,3-dimethyl-6-piperidin-1-yl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-5-carbonitrile
CID 7358488
3,3-dimethyl-8-morpholin-4-yl-6-(2-piperidin-1-ylethoxy)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile;oxalic acid
CID 56698837
6-[(3,4-dichlorophenyl)methylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 3290963
ethyl 2-[(18,18-dimethyl-14-morpholin-4-yl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaen-6-yl)sulfanyl]acetate
CID 2956953
3,3-dimethyl-8-morpholin-4-yl-6-(2-pyridin-2-ylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 86282571
8-butyl-3,3-dimethyl-6-(2-oxo-2-piperidin-1-ylethoxy)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 71703133
6-[2-(3-cyanophenyl)ethylsulfanyl]-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 86281624

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-7-ium-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-7-ium-6-yl)sulfanyl]propanoate (CID 6960247) is ethyl 3-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-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-7-ium-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-7-ium-6-yl)sulfanyl]propanoate is CCOC(=O)CCSc1[nH+]c(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-7-ium-6-yl)sulfanyl]propanoate?
The InChIKey is OBXBPYYSUWHAGI-UHFFFAOYSA-O. 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/p+1.
What are the key properties of ethyl 3-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-6-yl)sulfanyl]propanoate?
ethyl 3-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-6-yl)sulfanyl]propanoate has a molecular weight of 406.53 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-7-ium-6-yl)sulfanyl]propanoate is sourced from PubChem (CID 6960247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).