(2R)-2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-6-yl)sulfanyl]propanoate

C18H23N3O4S — CID 7358610

IUPAC(2R)-2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-6-yl)sulfanyl]propanoate
SMILESC[C@@H](Sc1[nH+]c(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2)C(=O)[O-]
InChIInChI=1S/C18H23N3O4S/c1-11(17(22)23)26-16-13(9-19)12-8-18(2,3)25-10-14(12)15(20-16)21-4-6-24-7-5-21/h11H,4-8,10H2,1-3H3,(H,22,23)/t11-/m1/s1
InChIKeyDQGDQFUBRHYBDN-LLVKDONJSA-N
MW377.47 g/mol
LogP0.29
Rot. Bonds4

About (2R)-2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-6-yl)sulfanyl]propanoate

(2R)-2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-6-yl)sulfanyl]propanoate (PubChem CID 7358610) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is (2R)-2-[(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 Name(2R)-2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-6-yl)sulfanyl]propanoate
PubChem CID7358610
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name(2R)-2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-6-yl)sulfanyl]propanoate
SMILESC[C@@H](Sc1[nH+]c(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2)C(=O)[O-]
InChIInChI=1S/C18H23N3O4S/c1-11(17(22)23)26-16-13(9-19)12-8-18(2,3)25-10-14(12)15(20-16)21-4-6-24-7-5-21/h11H,4-8,10H2,1-3H3,(H,22,23)/t11-/m1/s1
InChIKeyDQGDQFUBRHYBDN-LLVKDONJSA-N
XLogP0.29
TPSA99.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[(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 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
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
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-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 1422474
6-(4-acetylpiperazin-1-yl)-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 910170
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-(1,3-thiazol-2-yl)acetamide
CID 2964834
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-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 123982145
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-[(3R)-4-acetyl-3-propan-2-ylpiperazin-1-yl]-8-cyclopropyl-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile
CID 90282725

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(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 (2R)-2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-6-yl)sulfanyl]propanoate (CID 7358610) is (2R)-2-[(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 (2R)-2-[(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 (2R)-2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-6-yl)sulfanyl]propanoate is C[C@@H](Sc1[nH+]c(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2)C(=O)[O-].
What is the InChIKey of (2R)-2-[(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 DQGDQFUBRHYBDN-LLVKDONJSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-11(17(22)23)26-16-13(9-19)12-8-18(2,3)25-10-14(12)15(20-16)21-4-6-24-7-5-21/h11H,4-8,10H2,1-3H3,(H,22,23)/t11-/m1/s1.
What are the key properties of (2R)-2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-6-yl)sulfanyl]propanoate?
(2R)-2-[(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 377.47 g/mol, XLogP of 0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(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 7358610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).