methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-(methoxymethyl)-4H-pyran-3-carboxylate

C18H18N2O6 — CID 614117

IUPACmethyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-(methoxymethyl)-4H-pyran-3-carboxylate
SMILESCOCC1=C(C(=O)OC)C(c2ccc(C(=O)OC)cc2)C(C#N)=C(N)O1
InChIInChI=1S/C18H18N2O6/c1-23-9-13-15(18(22)25-3)14(12(8-19)16(20)26-13)10-4-6-11(7-5-10)17(21)24-2/h4-7,14H,9,20H2,1-3H3
InChIKeyGITRKZFVWHRCGH-UHFFFAOYSA-N
MW358.35 g/mol
LogP1.35
Rot. Bonds5

About methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-(methoxymethyl)-4H-pyran-3-carboxylate

methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-(methoxymethyl)-4H-pyran-3-carboxylate (PubChem CID 614117) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-(methoxymethyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-(methoxymethyl)-4H-pyran-3-carboxylate
PubChem CID614117
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Namemethyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-(methoxymethyl)-4H-pyran-3-carboxylate
SMILESCOCC1=C(C(=O)OC)C(c2ccc(C(=O)OC)cc2)C(C#N)=C(N)O1
InChIInChI=1S/C18H18N2O6/c1-23-9-13-15(18(22)25-3)14(12(8-19)16(20)26-13)10-4-6-11(7-5-10)17(21)24-2/h4-7,14H,9,20H2,1-3H3
InChIKeyGITRKZFVWHRCGH-UHFFFAOYSA-N
XLogP1.35
TPSA120.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate
CID 2779708
ethyl 6-amino-5-cyano-2-methyl-4-(3-methylphenyl)-4H-pyran-3-carboxylate
CID 2839141
2-(1-Oxoisochromen-3-yl)propan-2-yl 4-cyanobenzoate
CID 44142515
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-cyanobenzoate
CID 118720706
[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-cyanobenzoate
CID 118720718
ethyl 6-amino-5-cyano-4-isopropyl-2-phenyl-4H-pyran-3-carboxylate
CID 2998757
ethyl 6-amino-5-cyano-4-cyclohexyl-2-phenyl-4H-pyran-3-carboxylate
CID 2881779
4-(2-amino-3-cyano-6-hydroxy-5,8-dioxo-7-undecyl-4H-chromen-4-yl)benzoic acid
CID 145992172
Ethyl 6-amino-5-cyano-2,4-diphenyl-4H-pyran-3-carboxylate
CID 335077
ethyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 3120957
methyl 2-amino-4-[4-(methoxycarbonyl)phenyl]-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CID 2942685
Methyl 4-(4-cyanophenyl)benzoate
CID 2764426

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-(methoxymethyl)-4H-pyran-3-carboxylate?
The IUPAC name of methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-(methoxymethyl)-4H-pyran-3-carboxylate (CID 614117) is methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-(methoxymethyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-(methoxymethyl)-4H-pyran-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-(methoxymethyl)-4H-pyran-3-carboxylate is COCC1=C(C(=O)OC)C(c2ccc(C(=O)OC)cc2)C(C#N)=C(N)O1.
What is the InChIKey of methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-(methoxymethyl)-4H-pyran-3-carboxylate?
The InChIKey is GITRKZFVWHRCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-23-9-13-15(18(22)25-3)14(12(8-19)16(20)26-13)10-4-6-11(7-5-10)17(21)24-2/h4-7,14H,9,20H2,1-3H3.
What are the key properties of methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-(methoxymethyl)-4H-pyran-3-carboxylate?
methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-(methoxymethyl)-4H-pyran-3-carboxylate has a molecular weight of 358.35 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-(methoxymethyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 614117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).