methyl 4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)benzoate

C19H17N3O4 — CID 667347

IUPACmethyl 4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(C)n(C)c(=O)c32)cc1
InChIInChI=1S/C19H17N3O4/c1-10-8-14-16(18(23)22(10)2)15(13(9-20)17(21)26-14)11-4-6-12(7-5-11)19(24)25-3/h4-8,15H,21H2,1-3H3
InChIKeyOCRBRHQROFJUNC-UHFFFAOYSA-N
MW351.36 g/mol
LogP1.70
Rot. Bonds2

About methyl 4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)benzoate

methyl 4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)benzoate (PubChem CID 667347) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is methyl 4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)benzoate
PubChem CID667347
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Namemethyl 4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(C)n(C)c(=O)c32)cc1
InChIInChI=1S/C19H17N3O4/c1-10-8-14-16(18(23)22(10)2)15(13(9-20)17(21)26-14)11-4-6-12(7-5-11)19(24)25-3/h4-8,15H,21H2,1-3H3
InChIKeyOCRBRHQROFJUNC-UHFFFAOYSA-N
XLogP1.70
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)benzoate?
The IUPAC name of methyl 4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)benzoate (CID 667347) is methyl 4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)benzoate.
What is the SMILES notation for methyl 4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)benzoate?
The canonical SMILES for methyl 4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)benzoate is COC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(C)n(C)c(=O)c32)cc1.
What is the InChIKey of methyl 4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)benzoate?
The InChIKey is OCRBRHQROFJUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-10-8-14-16(18(23)22(10)2)15(13(9-20)17(21)26-14)11-4-6-12(7-5-11)19(24)25-3/h4-8,15H,21H2,1-3H3.
What are the key properties of methyl 4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)benzoate?
methyl 4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)benzoate has a molecular weight of 351.36 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)benzoate is sourced from PubChem (CID 667347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).