N-[4-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)phenyl]acetamide

C18H15N3O4 — CID 2839063

IUPACN-[4-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc1
InChIInChI=1S/C18H15N3O4/c1-9-7-14-16(18(23)24-9)15(13(8-19)17(20)25-14)11-3-5-12(6-4-11)21-10(2)22/h3-7,15H,20H2,1-2H3,(H,21,22)
InChIKeyXLXVFWWYTQODIU-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.12
Rot. Bonds2

About N-[4-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)phenyl]acetamide

N-[4-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)phenyl]acetamide (PubChem CID 2839063) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is N-[4-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)phenyl]acetamide
PubChem CID2839063
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC NameN-[4-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc1
InChIInChI=1S/C18H15N3O4/c1-9-7-14-16(18(23)24-9)15(13(8-19)17(20)25-14)11-3-5-12(6-4-11)21-10(2)22/h3-7,15H,20H2,1-2H3,(H,21,22)
InChIKeyXLXVFWWYTQODIU-UHFFFAOYSA-N
XLogP2.12
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)phenyl]acetamide?
The IUPAC name of N-[4-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)phenyl]acetamide (CID 2839063) is N-[4-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)phenyl]acetamide?
The canonical SMILES for N-[4-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)phenyl]acetamide is CC(=O)Nc1ccc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc1.
What is the InChIKey of N-[4-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)phenyl]acetamide?
The InChIKey is XLXVFWWYTQODIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-9-7-14-16(18(23)24-9)15(13(8-19)17(20)25-14)11-3-5-12(6-4-11)21-10(2)22/h3-7,15H,20H2,1-2H3,(H,21,22).
What are the key properties of N-[4-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)phenyl]acetamide?
N-[4-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)phenyl]acetamide has a molecular weight of 337.34 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)phenyl]acetamide is sourced from PubChem (CID 2839063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).