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

C26H27N3O5 — CID 4566377

IUPACethyl 6-amino-5-cyano-4-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1OCC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C26H27N3O5/c1-5-32-26(31)23-17(4)34-25(28)20(13-27)24(23)19-8-6-7-9-21(19)33-14-22(30)29-18-11-10-15(2)16(3)12-18/h6-12,24H,5,14,28H2,1-4H3,(H,29,30)
InChIKeyYCTFGEQJPRZFNT-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.97
Rot. Bonds7

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

ethyl 6-amino-5-cyano-4-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 4566377) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID4566377
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Nameethyl 6-amino-5-cyano-4-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1OCC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C26H27N3O5/c1-5-32-26(31)23-17(4)34-25(28)20(13-27)24(23)19-8-6-7-9-21(19)33-14-22(30)29-18-11-10-15(2)16(3)12-18/h6-12,24H,5,14,28H2,1-4H3,(H,29,30)
InChIKeyYCTFGEQJPRZFNT-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-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate with MolForge

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Related Compounds

ethyl 6-amino-4-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392104
methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2892957
ethyl 6-amino-5-cyano-4-[2-(cyclopropylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390658
ethyl 6-amino-5-cyano-4-[2-(dimethylcarbamoyloxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391948
(4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 968125
ethyl 6-amino-5-cyano-2-methyl-4-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]-4H-pyran-3-carboxylate
CID 169391364
ethyl 6-amino-5-cyano-2-methyl-4-[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-4H-pyran-3-carboxylate
CID 3986035
ethyl 6-amino-4-[2-[(3-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390997
ethyl (4R)-6-amino-5-cyano-4-(2-methoxyphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 698823
ethyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 1377389
ethyl 6-amino-5-cyano-4-(2-ethoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391701
ethyl 6-amino-4-[3-bromo-4-[2-(4-bromoanilino)-2-oxoethoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3999321

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate (CID 4566377) is ethyl 6-amino-5-cyano-4-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1OCC(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is YCTFGEQJPRZFNT-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)19-8-6-7-9-21(19)33-14-22(30)29-18-11-10-15(2)16(3)12-18/h6-12,24H,5,14,28H2,1-4H3,(H,29,30).
What are the key properties of ethyl 6-amino-5-cyano-4-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[2-[2-(3,4-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-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 4566377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).