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

C22H28N2O4 — CID 169390975

IUPACethyl 6-amino-5-cyano-2-methyl-4-[4-methyl-3-(3-methylbutoxy)phenyl]-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(C)c(OCCC(C)C)c1
InChIInChI=1S/C22H28N2O4/c1-6-26-22(25)19-15(5)28-21(24)17(12-23)20(19)16-8-7-14(4)18(11-16)27-10-9-13(2)3/h7-8,11,13,20H,6,9-10,24H2,1-5H3
InChIKeyFVABCNJLYLAYKZ-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.06
Rot. Bonds7

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

ethyl 6-amino-5-cyano-2-methyl-4-[4-methyl-3-(3-methylbutoxy)phenyl]-4H-pyran-3-carboxylate (PubChem CID 169390975) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-methyl-4-[4-methyl-3-(3-methylbutoxy)phenyl]-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-methyl-4-[4-methyl-3-(3-methylbutoxy)phenyl]-4H-pyran-3-carboxylate
PubChem CID169390975
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Nameethyl 6-amino-5-cyano-2-methyl-4-[4-methyl-3-(3-methylbutoxy)phenyl]-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(C)c(OCCC(C)C)c1
InChIInChI=1S/C22H28N2O4/c1-6-26-22(25)19-15(5)28-21(24)17(12-23)20(19)16-8-7-14(4)18(11-16)27-10-9-13(2)3/h7-8,11,13,20H,6,9-10,24H2,1-5H3
InChIKeyFVABCNJLYLAYKZ-UHFFFAOYSA-N
XLogP4.06
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

ethyl 6-amino-5-cyano-4-(3-methoxy-4-pentoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391017
ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 702305
ethyl 6-amino-5-cyano-2-methyl-4-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 169392458
ethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-4-propan-2-yloxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391302
ethyl (4R)-6-amino-5-cyano-4-(3-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 914620
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-5-cyano-4-[4-(3-fluoro-4-methylphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392039
ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 5132156
ethyl 6-amino-4-(3-butoxy-4,5-difluorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390695
2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2,6-dimethoxyphenoxy]propanoic acid
CID 169391620
ethyl 6-amino-5-cyano-2-methyl-4-(1-propan-2-ylindol-5-yl)-4H-pyran-3-carboxylate
CID 169391909
ethyl 6-amino-5-cyano-4-(4-methoxy-3-phenylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392426

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-[4-methyl-3-(3-methylbutoxy)phenyl]-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-[4-methyl-3-(3-methylbutoxy)phenyl]-4H-pyran-3-carboxylate (CID 169390975) is ethyl 6-amino-5-cyano-2-methyl-4-[4-methyl-3-(3-methylbutoxy)phenyl]-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-methyl-4-[4-methyl-3-(3-methylbutoxy)phenyl]-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-methyl-4-[4-methyl-3-(3-methylbutoxy)phenyl]-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(C)c(OCCC(C)C)c1.
What is the InChIKey of ethyl 6-amino-5-cyano-2-methyl-4-[4-methyl-3-(3-methylbutoxy)phenyl]-4H-pyran-3-carboxylate?
The InChIKey is FVABCNJLYLAYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-6-26-22(25)19-15(5)28-21(24)17(12-23)20(19)16-8-7-14(4)18(11-16)27-10-9-13(2)3/h7-8,11,13,20H,6,9-10,24H2,1-5H3.
What are the key properties of ethyl 6-amino-5-cyano-2-methyl-4-[4-methyl-3-(3-methylbutoxy)phenyl]-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-methyl-4-[4-methyl-3-(3-methylbutoxy)phenyl]-4H-pyran-3-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-2-methyl-4-[4-methyl-3-(3-methylbutoxy)phenyl]-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).