ethyl (4R)-6-amino-4-(5-bromo-2,4-dimethoxyphenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate

C20H23BrN2O5 — CID 1068158

IUPACethyl (4R)-6-amino-4-(5-bromo-2,4-dimethoxyphenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cc(Br)c(OC)cc2OC)C(C#N)=C(N)O1
InChIInChI=1S/C20H23BrN2O5/c1-5-7-14-18(20(24)27-6-2)17(12(10-22)19(23)28-14)11-8-13(21)16(26-4)9-15(11)25-3/h8-9,17H,5-7,23H2,1-4H3/t17-/m1/s1
InChIKeyHOIDNOBYPAZFPA-QGZVFWFLSA-N
MW451.32 g/mol
LogP3.89
Rot. Bonds7

About ethyl (4R)-6-amino-4-(5-bromo-2,4-dimethoxyphenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate

ethyl (4R)-6-amino-4-(5-bromo-2,4-dimethoxyphenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate (PubChem CID 1068158) has the molecular formula C20H23BrN2O5 and a molecular weight of 451.32 g/mol. Its IUPAC name is ethyl (4R)-6-amino-4-(5-bromo-2,4-dimethoxyphenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-amino-4-(5-bromo-2,4-dimethoxyphenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
PubChem CID1068158
Molecular FormulaC20H23BrN2O5
Molecular Weight451.32 g/mol
Exact Mass450.08
IUPAC Nameethyl (4R)-6-amino-4-(5-bromo-2,4-dimethoxyphenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cc(Br)c(OC)cc2OC)C(C#N)=C(N)O1
InChIInChI=1S/C20H23BrN2O5/c1-5-7-14-18(20(24)27-6-2)17(12(10-22)19(23)28-14)11-8-13(21)16(26-4)9-15(11)25-3/h8-9,17H,5-7,23H2,1-4H3/t17-/m1/s1
InChIKeyHOIDNOBYPAZFPA-QGZVFWFLSA-N
XLogP3.89
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (4R)-6-amino-4-(5-bromo-2,4-dimethoxyphenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate with MolForge

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Related Compounds

ethyl (4R)-6-amino-5-cyano-4-(2-methoxyphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 698823
ethyl (4S)-6-amino-5-cyano-4-(4-methoxy-3-methylphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 30617660
ethyl 6-amino-4-(5-bromo-2-methoxyphenyl)-5-cyano-2-(methoxymethyl)-4H-pyran-3-carboxylate
CID 56693859
ethyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 1377389
ethyl (4S)-6-amino-4-(4-bromophenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 1068114
ethyl (4S)-6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 777256
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-methoxy-2,3-dimethylphenyl)-4H-pyran-3-carboxylate
CID 1099083
ethyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 696097
ethyl 6-amino-5-cyano-4-(3,5-dibromo-2-hydroxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391117
ethyl (4R)-6-amino-5-cyano-4-(6-methoxy-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate
CID 1174932
ethyl (4S)-6-amino-5-cyano-4-(6-methoxy-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate
CID 1174933
[3-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-4-methoxyphenyl]boronic acid
CID 169390451

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-amino-4-(5-bromo-2,4-dimethoxyphenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4R)-6-amino-4-(5-bromo-2,4-dimethoxyphenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate (CID 1068158) is ethyl (4R)-6-amino-4-(5-bromo-2,4-dimethoxyphenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4R)-6-amino-4-(5-bromo-2,4-dimethoxyphenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4R)-6-amino-4-(5-bromo-2,4-dimethoxyphenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)c(OC)cc2OC)C(C#N)=C(N)O1.
What is the InChIKey of ethyl (4R)-6-amino-4-(5-bromo-2,4-dimethoxyphenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate?
The InChIKey is HOIDNOBYPAZFPA-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23BrN2O5/c1-5-7-14-18(20(24)27-6-2)17(12(10-22)19(23)28-14)11-8-13(21)16(26-4)9-15(11)25-3/h8-9,17H,5-7,23H2,1-4H3/t17-/m1/s1.
What are the key properties of ethyl (4R)-6-amino-4-(5-bromo-2,4-dimethoxyphenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate?
ethyl (4R)-6-amino-4-(5-bromo-2,4-dimethoxyphenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate has a molecular weight of 451.32 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-amino-4-(5-bromo-2,4-dimethoxyphenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 1068158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).