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

C23H25N3O4S — CID 3153958

IUPAC2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-2-phenylacetic acid
SMILESCC1(C)Cc2c(C#N)c(SC(C(=O)O)c3ccccc3)nc(N3CCOCC3)c2CO1
InChIInChI=1S/C23H25N3O4S/c1-23(2)12-16-17(13-24)21(31-19(22(27)28)15-6-4-3-5-7-15)25-20(18(16)14-30-23)26-8-10-29-11-9-26/h3-7,19H,8-12,14H2,1-2H3,(H,27,28)
InChIKeyFFHPYSKSADXQGG-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.56
Rot. Bonds5

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

2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-2-phenylacetic acid (PubChem CID 3153958) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 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]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-2-phenylacetic acid
PubChem CID3153958
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-2-phenylacetic acid
SMILESCC1(C)Cc2c(C#N)c(SC(C(=O)O)c3ccccc3)nc(N3CCOCC3)c2CO1
InChIInChI=1S/C23H25N3O4S/c1-23(2)12-16-17(13-24)21(31-19(22(27)28)15-6-4-3-5-7-15)25-20(18(16)14-30-23)26-8-10-29-11-9-26/h3-7,19H,8-12,14H2,1-2H3,(H,27,28)
InChIKeyFFHPYSKSADXQGG-UHFFFAOYSA-N
XLogP3.56
TPSA95.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.56
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]-2-phenylacetic 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]-2-phenylacetic acid (CID 3153958) is 2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-2-phenylacetic 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]-2-phenylacetic 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]-2-phenylacetic acid is CC1(C)Cc2c(C#N)c(SC(C(=O)O)c3ccccc3)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]-2-phenylacetic acid?
The InChIKey is FFHPYSKSADXQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-23(2)12-16-17(13-24)21(31-19(22(27)28)15-6-4-3-5-7-15)25-20(18(16)14-30-23)26-8-10-29-11-9-26/h3-7,19H,8-12,14H2,1-2H3,(H,27,28).
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]-2-phenylacetic acid?
2-[(5-cyano-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)sulfanyl]-2-phenylacetic acid has a molecular weight of 439.54 g/mol, XLogP of 3.56, 5 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]-2-phenylacetic acid is sourced from PubChem (CID 3153958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).