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

C20H27N3O4S — CID 3340570

IUPACpropan-2-yl 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2
InChIInChI=1S/C20H27N3O4S/c1-13(2)27-17(24)12-28-19-15(10-21)14-9-20(3,4)26-11-16(14)18(22-19)23-5-7-25-8-6-23/h13H,5-9,11-12H2,1-4H3
InChIKeyVNGDUBJCBXHAMB-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.68
Rot. Bonds5

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

propan-2-yl 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetate (PubChem CID 3340570) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is propan-2-yl 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetate
PubChem CID3340570
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Namepropan-2-yl 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2
InChIInChI=1S/C20H27N3O4S/c1-13(2)27-17(24)12-28-19-15(10-21)14-9-20(3,4)26-11-16(14)18(22-19)23-5-7-25-8-6-23/h13H,5-9,11-12H2,1-4H3
InChIKeyVNGDUBJCBXHAMB-UHFFFAOYSA-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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Launch Full Analysis

Related Compounds

3,3-Dimethyl-8-morpholin-4-yl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 1289417
2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-N-phenylpropanamide
CID 2956276
3,3-dimethyl-8-(4-methylpiperazinyl)-6-methylthio-3,4-dihydro-1H-pyrano[3,4-c] pyridine-5-carbonitrile
CID 915699
Ethyl 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]propanoate
CID 4528938
3,3-Dimethyl-6-(3-methylbutylsulfanyl)-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 1051635
3,3-Dimethyl-8-morpholin-4-yl-6-phenacylsulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 1350038
8-[4-(2-Methoxyethyl)piperazin-1-yl]-3,3-dimethyl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 86282572
2-[4-[2-[[5-Cyano-8-(2,6-dimethylmorpholin-4-yl)-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]guanidine
CID 117687173
2-[(5-Cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetic acid
CID 1212732
3,3-dimethyl-8-(morpholin-4-yl)-6-(pentylsulfanyl)-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CID 658089
Ethyl 2-[(4-cyano-6,6,7-trimethyl-1-morpholin-4-yl-5,8-dihydro-2,7-naphthyridin-3-yl)sulfanyl]acetate
CID 658586
3,3-dimethyl-6-(methylsulfanyl)-8-(pyrrolidin-1-yl)-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CID 658791

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 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 propan-2-yl 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetate (CID 3340570) is propan-2-yl 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 propan-2-yl 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 propan-2-yl 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetate is CC(C)OC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2.
What is the InChIKey of propan-2-yl 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetate?
The InChIKey is VNGDUBJCBXHAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-13(2)27-17(24)12-28-19-15(10-21)14-9-20(3,4)26-11-16(14)18(22-19)23-5-7-25-8-6-23/h13H,5-9,11-12H2,1-4H3.
What are the key properties of propan-2-yl 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetate?
propan-2-yl 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 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 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 3340570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).