ethyl (4R)-6-amino-5-cyano-4-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate

C21H21N3O5 — CID 1135286

IUPACethyl (4R)-6-amino-5-cyano-4-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc2cc(OCC)ccc2[nH]c1=O
InChIInChI=1S/C21H21N3O5/c1-4-27-13-6-7-16-12(8-13)9-14(20(25)24-16)18-15(10-22)19(23)29-11(3)17(18)21(26)28-5-2/h6-9,18H,4-5,23H2,1-3H3,(H,24,25)/t18-/m0/s1
InChIKeyREPBOZNFHNUZHB-SFHVURJKSA-N
MW395.42 g/mol
LogP2.57
Rot. Bonds5

About ethyl (4R)-6-amino-5-cyano-4-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate

ethyl (4R)-6-amino-5-cyano-4-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate (PubChem CID 1135286) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is ethyl (4R)-6-amino-5-cyano-4-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-amino-5-cyano-4-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate
PubChem CID1135286
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Nameethyl (4R)-6-amino-5-cyano-4-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc2cc(OCC)ccc2[nH]c1=O
InChIInChI=1S/C21H21N3O5/c1-4-27-13-6-7-16-12(8-13)9-14(20(25)24-16)18-15(10-22)19(23)29-11(3)17(18)21(26)28-5-2/h6-9,18H,4-5,23H2,1-3H3,(H,24,25)/t18-/m0/s1
InChIKeyREPBOZNFHNUZHB-SFHVURJKSA-N
XLogP2.57
TPSA127.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (4R)-6-amino-5-cyano-4-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4S)-6-amino-5-cyano-4-(6-methoxy-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate
CID 1174933
ethyl (4R)-6-amino-5-cyano-4-(6-methoxy-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate
CID 1174932
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(7-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate
CID 1135124
ethyl 6-amino-5-cyano-4-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate
CID 3167903
ethyl 6-amino-5-cyano-4-(4-methoxy-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390462
ethyl (4S)-6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 777256
ethyl 6-amino-5-cyano-2-methyl-4-(2-methyl-4-phenylmethoxyphenyl)-4H-pyran-3-carboxylate
CID 169390505
prop-2-enyl 6-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3169411
ethyl 6-amino-5-cyano-4-[2-(cyanomethoxy)-4-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391456
ethyl (4R)-6-amino-4-(2-chloro-6-methoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1130175
5-acetyl-2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile
CID 3169289
prop-2-enyl (4S)-6-amino-5-cyano-2-methyl-4-(8-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate
CID 7107919

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-amino-5-cyano-4-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4R)-6-amino-5-cyano-4-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate (CID 1135286) is ethyl (4R)-6-amino-5-cyano-4-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4R)-6-amino-5-cyano-4-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4R)-6-amino-5-cyano-4-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc2cc(OCC)ccc2[nH]c1=O.
What is the InChIKey of ethyl (4R)-6-amino-5-cyano-4-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is REPBOZNFHNUZHB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-4-27-13-6-7-16-12(8-13)9-14(20(25)24-16)18-15(10-22)19(23)29-11(3)17(18)21(26)28-5-2/h6-9,18H,4-5,23H2,1-3H3,(H,24,25)/t18-/m0/s1.
What are the key properties of ethyl (4R)-6-amino-5-cyano-4-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate?
ethyl (4R)-6-amino-5-cyano-4-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 395.42 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-amino-5-cyano-4-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 1135286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).