ethyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate

C21H24N2O7 — CID 658346

IUPACethyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)CC1=C(C(=O)OCC)C(c2ccc(OC)c(OC)c2)C(C#N)=C(N)O1
InChIInChI=1S/C21H24N2O7/c1-5-28-17(24)10-16-19(21(25)29-6-2)18(13(11-22)20(23)30-16)12-7-8-14(26-3)15(9-12)27-4/h7-9,18H,5-6,10,23H2,1-4H3
InChIKeyQYOCZFSYVSOSDQ-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.28
Rot. Bonds8

About ethyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate (PubChem CID 658346) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate
PubChem CID658346
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Nameethyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)CC1=C(C(=O)OCC)C(c2ccc(OC)c(OC)c2)C(C#N)=C(N)O1
InChIInChI=1S/C21H24N2O7/c1-5-28-17(24)10-16-19(21(25)29-6-2)18(13(11-22)20(23)30-16)12-7-8-14(26-3)15(9-12)27-4/h7-9,18H,5-6,10,23H2,1-4H3
InChIKeyQYOCZFSYVSOSDQ-UHFFFAOYSA-N
XLogP2.28
TPSA130.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate (CID 658346) is ethyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate is CCOC(=O)CC1=C(C(=O)OCC)C(c2ccc(OC)c(OC)c2)C(C#N)=C(N)O1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
The InChIKey is QYOCZFSYVSOSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-5-28-17(24)10-16-19(21(25)29-6-2)18(13(11-22)20(23)30-16)12-7-8-14(26-3)15(9-12)27-4/h7-9,18H,5-6,10,23H2,1-4H3.
What are the key properties of ethyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate has a molecular weight of 416.43 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 658346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).