ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate

C22H25N3O8 — CID 3279269

IUPACethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)CC1=C(C(=O)OCC)C(c2ccc(OCC(N)=O)c(OC)c2)C(C#N)=C(N)O1
InChIInChI=1S/C22H25N3O8/c1-4-30-18(27)9-16-20(22(28)31-5-2)19(13(10-23)21(25)33-16)12-6-7-14(15(8-12)29-3)32-11-17(24)26/h6-8,19H,4-5,9,11,25H2,1-3H3,(H2,24,26)
InChIKeyGIEXUXHHHFDRJZ-UHFFFAOYSA-N
MW459.46 g/mol
LogP1.14
Rot. Bonds10

About ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate

ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate (PubChem CID 3279269) has the molecular formula C22H25N3O8 and a molecular weight of 459.46 g/mol. Its IUPAC name is ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate
PubChem CID3279269
Molecular FormulaC22H25N3O8
Molecular Weight459.46 g/mol
Exact Mass459.16
IUPAC Nameethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)CC1=C(C(=O)OCC)C(c2ccc(OCC(N)=O)c(OC)c2)C(C#N)=C(N)O1
InChIInChI=1S/C22H25N3O8/c1-4-30-18(27)9-16-20(22(28)31-5-2)19(13(10-23)21(25)33-16)12-6-7-14(15(8-12)29-3)32-11-17(24)26/h6-8,19H,4-5,9,11,25H2,1-3H3,(H2,24,26)
InChIKeyGIEXUXHHHFDRJZ-UHFFFAOYSA-N
XLogP1.14
TPSA173.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (4R)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 1227177
ethyl 6-amino-5-cyano-4-(3-methoxy-4-pentoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391017
ethyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 3160932
ethyl (4S)-6-amino-2-[[5-[[(4S)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-3-ethoxycarbonyl-4H-pyran-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-cyano-4-(3,4-dimethoxyphenyl)-4H-pyran-3-carboxylate
CID 99653540
ethyl (4S)-6-amino-5-cyano-4-(4-methoxy-3-methylphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 30617660
methyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2893094
ethyl (4S)-6-amino-5-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 6966144
ethyl 6-amino-5-cyano-4-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391873
ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 4256930
ethyl (4R)-6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-thiophen-3-yl-4H-pyran-3-carboxylate
CID 1089616
ethyl 6-amino-4-[3-(chloromethyl)-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390498
ethyl 2-[(4S)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
CID 1086184

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate (CID 3279269) is ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate is CCOC(=O)CC1=C(C(=O)OCC)C(c2ccc(OCC(N)=O)c(OC)c2)C(C#N)=C(N)O1.
What is the InChIKey of ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
The InChIKey is GIEXUXHHHFDRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O8/c1-4-30-18(27)9-16-20(22(28)31-5-2)19(13(10-23)21(25)33-16)12-6-7-14(15(8-12)29-3)32-11-17(24)26/h6-8,19H,4-5,9,11,25H2,1-3H3,(H2,24,26).
What are the key properties of ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate has a molecular weight of 459.46 g/mol, XLogP of 1.14, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 3279269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).