ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate

C25H26N2O6 — CID 169392052

IUPACethyl 6-amino-5-cyano-4-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC)c(COc2cccc(OC)c2)c1
InChIInChI=1S/C25H26N2O6/c1-5-31-25(28)22-15(2)33-24(27)20(13-26)23(22)16-9-10-21(30-4)17(11-16)14-32-19-8-6-7-18(12-19)29-3/h6-12,23H,5,14,27H2,1-4H3
InChIKeyMXAHVVDLKCJYCA-UHFFFAOYSA-N
MW450.49 g/mol
LogP3.93
Rot. Bonds8

About ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169392052) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID169392052
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Nameethyl 6-amino-5-cyano-4-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC)c(COc2cccc(OC)c2)c1
InChIInChI=1S/C25H26N2O6/c1-5-31-25(28)22-15(2)33-24(27)20(13-26)23(22)16-9-10-21(30-4)17(11-16)14-32-19-8-6-7-18(12-19)29-3/h6-12,23H,5,14,27H2,1-4H3
InChIKeyMXAHVVDLKCJYCA-UHFFFAOYSA-N
XLogP3.93
TPSA113.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-amino-4-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391211
methyl (4R)-6-amino-4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 40737408
ethyl (4R)-6-amino-5-cyano-4-(3-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 914620
ethyl 6-amino-4-[3-(chloromethyl)-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390498
ethyl 6-amino-5-cyano-4-[3-[(2-cyanophenyl)methoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390911
ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391200
ethyl 6-amino-5-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391750
ethyl (4S)-6-amino-5-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 6966144
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(3-phenylmethoxyphenyl)-4H-pyran-3-carboxylate
CID 1035646
methyl (4S)-6-amino-4-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 995715
ethyl 6-amino-5-cyano-2-ethyl-4-(3-methoxyphenyl)-4H-pyran-3-carboxylate
CID 2839580
ethyl (4S)-6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 777256

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate (CID 169392052) is ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC)c(COc2cccc(OC)c2)c1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is MXAHVVDLKCJYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-5-31-25(28)22-15(2)33-24(27)20(13-26)23(22)16-9-10-21(30-4)17(11-16)14-32-19-8-6-7-18(12-19)29-3/h6-12,23H,5,14,27H2,1-4H3.
What are the key properties of ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 450.49 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169392052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).