ethyl 6-amino-4-[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

C21H23BrN2O7 — CID 169392072

IUPACethyl 6-amino-4-[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)COc1c(Br)cc(C2C(C#N)=C(N)OC(C)=C2C(=O)OCC)cc1OC
InChIInChI=1S/C21H23BrN2O7/c1-5-28-16(25)10-30-19-14(22)7-12(8-15(19)27-4)18-13(9-23)20(24)31-11(3)17(18)21(26)29-6-2/h7-8,18H,5-6,10,24H2,1-4H3
InChIKeyMAIWUUUETQTYNF-UHFFFAOYSA-N
MW495.33 g/mol
LogP3.04
Rot. Bonds8

About ethyl 6-amino-4-[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-4-[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169392072) has the molecular formula C21H23BrN2O7 and a molecular weight of 495.33 g/mol. Its IUPAC name is ethyl 6-amino-4-[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID169392072
Molecular FormulaC21H23BrN2O7
Molecular Weight495.33 g/mol
Exact Mass494.07
IUPAC Nameethyl 6-amino-4-[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)COc1c(Br)cc(C2C(C#N)=C(N)OC(C)=C2C(=O)OCC)cc1OC
InChIInChI=1S/C21H23BrN2O7/c1-5-28-16(25)10-30-19-14(22)7-12(8-15(19)27-4)18-13(9-23)20(24)31-11(3)17(18)21(26)29-6-2/h7-8,18H,5-6,10,24H2,1-4H3
InChIKeyMAIWUUUETQTYNF-UHFFFAOYSA-N
XLogP3.04
TPSA130.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 6-amino-4-[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (4R)-6-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1096082
ethyl 6-amino-4-[3-bromo-4-[2-(4-bromoanilino)-2-oxoethoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3999321
ethyl 6-amino-4-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 4261240
ethyl 6-amino-4-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3917986
2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2,6-dimethoxyphenoxy]propanoic acid
CID 169391620
ethyl 4-(4-acetyloxy-3-chloro-5-methoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391637
ethyl 6-amino-5-cyano-4-(3-methoxy-4-pentoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391017
ethyl 6-amino-4-(2-bromo-4-fluoro-6-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392951
ethyl 6-amino-5-cyano-4-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391873
ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 3279269
ethyl 6-amino-4-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 4255021
ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 4256930

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-4-[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 169392072) is ethyl 6-amino-4-[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-4-[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)COc1c(Br)cc(C2C(C#N)=C(N)OC(C)=C2C(=O)OCC)cc1OC.
What is the InChIKey of ethyl 6-amino-4-[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is MAIWUUUETQTYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O7/c1-5-28-16(25)10-30-19-14(22)7-12(8-15(19)27-4)18-13(9-23)20(24)31-11(3)17(18)21(26)29-6-2/h7-8,18H,5-6,10,24H2,1-4H3.
What are the key properties of ethyl 6-amino-4-[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-4-[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 495.33 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-4-[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169392072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).