ethyl 6-amino-5-cyano-4-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate

C26H27N3O5 — CID 3637156

IUPACethyl 6-amino-5-cyano-4-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OCC(=O)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C26H27N3O5/c1-5-32-26(31)23-17(4)34-25(28)20(13-27)24(23)18-9-11-19(12-10-18)33-14-22(30)29-21-8-6-7-15(2)16(21)3/h6-12,24H,5,14,28H2,1-4H3,(H,29,30)
InChIKeyNGTUVGUKILKNMI-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.97
Rot. Bonds7

About ethyl 6-amino-5-cyano-4-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 3637156) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID3637156
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Nameethyl 6-amino-5-cyano-4-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OCC(=O)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C26H27N3O5/c1-5-32-26(31)23-17(4)34-25(28)20(13-27)24(23)18-9-11-19(12-10-18)33-14-22(30)29-21-8-6-7-15(2)16(21)3/h6-12,24H,5,14,28H2,1-4H3,(H,29,30)
InChIKeyNGTUVGUKILKNMI-UHFFFAOYSA-N
XLogP3.97
TPSA123.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 6-amino-5-cyano-4-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate with MolForge

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Related Compounds

ethyl 6-amino-4-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3896605
ethyl 6-amino-5-cyano-2-methyl-4-[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-4H-pyran-3-carboxylate
CID 3986035
ethyl 6-amino-5-cyano-4-[4-(1,3-dioxolan-2-ylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390760
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-5-cyano-4-(2,6-dimethylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390358
ethyl 6-amino-5-cyano-4-[4-(5-ethoxy-5-oxopentoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391993
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl 6-amino-4-[4-[(2-bromophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391876
ethyl 6-amino-4-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3930188
ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390832
ethyl 6-amino-5-cyano-2-methyl-4-[4-(N-phenylanilino)phenyl]-4H-pyran-3-carboxylate
CID 169390332
2-[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenoxy]-N-(2,3-dichlorophenyl)acetamide
CID 5037974

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate (CID 3637156) is ethyl 6-amino-5-cyano-4-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OCC(=O)Nc2cccc(C)c2C)cc1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is NGTUVGUKILKNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-5-32-26(31)23-17(4)34-25(28)20(13-27)24(23)18-9-11-19(12-10-18)33-14-22(30)29-21-8-6-7-15(2)16(21)3/h6-12,24H,5,14,28H2,1-4H3,(H,29,30).
What are the key properties of ethyl 6-amino-5-cyano-4-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 461.52 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 3637156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).