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

C17H21N3O4S — CID 1212732

IUPAC2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetic acid
SMILESCC1(C)Cc2c(C#N)c(SCC(=O)O)nc(N3CCOCC3)c2CO1
InChIInChI=1S/C17H21N3O4S/c1-17(2)7-11-12(8-18)16(25-10-14(21)22)19-15(13(11)9-24-17)20-3-5-23-6-4-20/h3-7,9-10H2,1-2H3,(H,21,22)
InChIKeyIPRAWNCHIWHMJG-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.82
Rot. Bonds4

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

2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetic acid (PubChem CID 1212732) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetic acid
PubChem CID1212732
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetic acid
SMILESCC1(C)Cc2c(C#N)c(SCC(=O)O)nc(N3CCOCC3)c2CO1
InChIInChI=1S/C17H21N3O4S/c1-17(2)7-11-12(8-18)16(25-10-14(21)22)19-15(13(11)9-24-17)20-3-5-23-6-4-20/h3-7,9-10H2,1-2H3,(H,21,22)
InChIKeyIPRAWNCHIWHMJG-UHFFFAOYSA-N
XLogP1.82
TPSA95.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetic acid (CID 1212732) is 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetic acid is CC1(C)Cc2c(C#N)c(SCC(=O)O)nc(N3CCOCC3)c2CO1.
What is the InChIKey of 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetic acid?
The InChIKey is IPRAWNCHIWHMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-17(2)7-11-12(8-18)16(25-10-14(21)22)19-15(13(11)9-24-17)20-3-5-23-6-4-20/h3-7,9-10H2,1-2H3,(H,21,22).
What are the key properties of 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetic acid?
2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetic acid has a molecular weight of 363.44 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]acetic acid is sourced from PubChem (CID 1212732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).