6-amino-5-cyano-2-propyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylic acid

C19H22N2O6 — CID 21148185

IUPAC6-amino-5-cyano-2-propyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylic acid
SMILESCCCC1=C(C(=O)O)C(c2ccc(OC)c(OC)c2OC)C(C#N)=C(N)O1
InChIInChI=1S/C19H22N2O6/c1-5-6-12-15(19(22)23)14(11(9-20)18(21)27-12)10-7-8-13(24-2)17(26-4)16(10)25-3/h7-8,14H,5-6,21H2,1-4H3,(H,22,23)
InChIKeyOGYUJPWEKOPULG-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.66
Rot. Bonds7

About 6-amino-5-cyano-2-propyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylic acid

6-amino-5-cyano-2-propyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylic acid (PubChem CID 21148185) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is 6-amino-5-cyano-2-propyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-5-cyano-2-propyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylic acid
PubChem CID21148185
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Name6-amino-5-cyano-2-propyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylic acid
SMILESCCCC1=C(C(=O)O)C(c2ccc(OC)c(OC)c2OC)C(C#N)=C(N)O1
InChIInChI=1S/C19H22N2O6/c1-5-6-12-15(19(22)23)14(11(9-20)18(21)27-12)10-7-8-13(24-2)17(26-4)16(10)25-3/h7-8,14H,5-6,21H2,1-4H3,(H,22,23)
InChIKeyOGYUJPWEKOPULG-UHFFFAOYSA-N
XLogP2.66
TPSA124.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-cyano-2-propyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylic acid?
The IUPAC name of 6-amino-5-cyano-2-propyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylic acid (CID 21148185) is 6-amino-5-cyano-2-propyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylic acid.
What is the SMILES notation for 6-amino-5-cyano-2-propyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylic acid?
The canonical SMILES for 6-amino-5-cyano-2-propyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylic acid is CCCC1=C(C(=O)O)C(c2ccc(OC)c(OC)c2OC)C(C#N)=C(N)O1.
What is the InChIKey of 6-amino-5-cyano-2-propyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylic acid?
The InChIKey is OGYUJPWEKOPULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-5-6-12-15(19(22)23)14(11(9-20)18(21)27-12)10-7-8-13(24-2)17(26-4)16(10)25-3/h7-8,14H,5-6,21H2,1-4H3,(H,22,23).
What are the key properties of 6-amino-5-cyano-2-propyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylic acid?
6-amino-5-cyano-2-propyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylic acid has a molecular weight of 374.39 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-cyano-2-propyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylic acid is sourced from PubChem (CID 21148185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).