ethyl 6-amino-5-cyano-4-[4-(1,3-dioxolan-2-ylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate

C20H22N2O6 — CID 169390760

IUPACethyl 6-amino-5-cyano-4-[4-(1,3-dioxolan-2-ylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OCC2OCCO2)cc1
InChIInChI=1S/C20H22N2O6/c1-3-24-20(23)17-12(2)28-19(22)15(10-21)18(17)13-4-6-14(7-5-13)27-11-16-25-8-9-26-16/h4-7,16,18H,3,8-9,11,22H2,1-2H3
InChIKeyTURPUIRSWOBPJE-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.08
Rot. Bonds6

About ethyl 6-amino-5-cyano-4-[4-(1,3-dioxolan-2-ylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-[4-(1,3-dioxolan-2-ylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169390760) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[4-(1,3-dioxolan-2-ylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[4-(1,3-dioxolan-2-ylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID169390760
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Nameethyl 6-amino-5-cyano-4-[4-(1,3-dioxolan-2-ylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OCC2OCCO2)cc1
InChIInChI=1S/C20H22N2O6/c1-3-24-20(23)17-12(2)28-19(22)15(10-21)18(17)13-4-6-14(7-5-13)27-11-16-25-8-9-26-16/h4-7,16,18H,3,8-9,11,22H2,1-2H3
InChIKeyTURPUIRSWOBPJE-UHFFFAOYSA-N
XLogP2.08
TPSA113.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 6-amino-5-cyano-4-[4-(1,3-dioxolan-2-ylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate with MolForge

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Related Compounds

ethyl 6-amino-5-cyano-2-methyl-4-(4-octoxyphenyl)-4H-pyran-3-carboxylate
CID 169390401
ethyl 6-amino-5-cyano-4-[4-(5-ethoxy-5-oxopentoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391993
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390832
ethyl 6-amino-5-cyano-4-[3-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392004
ethyl 6-amino-4-[4-[(2-bromophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391876
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(4-methylsulfanylphenyl)-4H-pyran-3-carboxylate
CID 689673
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl 6-amino-5-cyano-2-methyl-4-(4-propylphenyl)-4H-pyran-3-carboxylate
CID 169390599
ethyl 6-amino-5-cyano-2-methyl-4-[4-(2-trimethylsilylethynyl)phenyl]-4H-pyran-3-carboxylate
CID 169390432
ethyl 6-amino-5-cyano-4-[4-(4-methoxybenzoyl)oxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391798
ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[4-(1,3-dioxolan-2-ylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[4-(1,3-dioxolan-2-ylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate (CID 169390760) is ethyl 6-amino-5-cyano-4-[4-(1,3-dioxolan-2-ylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[4-(1,3-dioxolan-2-ylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[4-(1,3-dioxolan-2-ylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OCC2OCCO2)cc1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[4-(1,3-dioxolan-2-ylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is TURPUIRSWOBPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-3-24-20(23)17-12(2)28-19(22)15(10-21)18(17)13-4-6-14(7-5-13)27-11-16-25-8-9-26-16/h4-7,16,18H,3,8-9,11,22H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-4-[4-(1,3-dioxolan-2-ylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[4-(1,3-dioxolan-2-ylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 386.40 g/mol, XLogP of 2.08, 6 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-(1,3-dioxolan-2-ylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).