ethyl 6-amino-5-cyano-4-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate

C21H21N3O4 — CID 3167903

IUPACethyl 6-amino-5-cyano-4-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2ccc(C)c(C)c2[nH]c1=O
InChIInChI=1S/C21H21N3O4/c1-5-27-21(26)16-12(4)28-19(23)15(9-22)17(16)14-8-13-7-6-10(2)11(3)18(13)24-20(14)25/h6-8,17H,5,23H2,1-4H3,(H,24,25)
InChIKeyXCQAKZOLYRRGHQ-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.79
Rot. Bonds3

About ethyl 6-amino-5-cyano-4-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate (PubChem CID 3167903) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate
PubChem CID3167903
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Nameethyl 6-amino-5-cyano-4-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2ccc(C)c(C)c2[nH]c1=O
InChIInChI=1S/C21H21N3O4/c1-5-27-21(26)16-12(4)28-19(23)15(9-22)17(16)14-8-13-7-6-10(2)11(3)18(13)24-20(14)25/h6-8,17H,5,23H2,1-4H3,(H,24,25)
InChIKeyXCQAKZOLYRRGHQ-UHFFFAOYSA-N
XLogP2.79
TPSA118.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 6-amino-5-cyano-4-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4R)-6-amino-5-cyano-2-methyl-4-(7-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate
CID 1135124
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
ethyl (4R)-6-amino-5-cyano-4-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate
CID 1135286
prop-2-enyl (4S)-6-amino-5-cyano-4-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate
CID 7107930
ethyl 6-amino-5-cyano-4-(4-methoxy-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390462
ethyl 6-amino-5-cyano-4-(2,6-dimethylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390358
ethyl 6-amino-5-cyano-4-(3-fluoro-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390382
ethyl 6-amino-5-cyano-4-[4-(diethylamino)-2-methylphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391321
ethyl 6-amino-4-(2-chloro-6,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3168008
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 6-amino-5-cyano-4-(3,5-dibromo-2-hydroxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391117

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate (CID 3167903) is ethyl 6-amino-5-cyano-4-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2ccc(C)c(C)c2[nH]c1=O.
What is the InChIKey of ethyl 6-amino-5-cyano-4-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is XCQAKZOLYRRGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-5-27-21(26)16-12(4)28-19(23)15(9-22)17(16)14-8-13-7-6-10(2)11(3)18(13)24-20(14)25/h6-8,17H,5,23H2,1-4H3,(H,24,25).
What are the key properties of ethyl 6-amino-5-cyano-4-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 3167903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).