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

C17H16N2O5 — CID 3156423

IUPACmethyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H16N2O5/c1-9-13(17(21)23-3)14(12(8-18)15(19)24-9)10-4-6-11(7-5-10)16(20)22-2/h4-7,14H,19H2,1-3H3
InChIKeyJTMAAMLPGIAXBA-UHFFFAOYSA-N
MW328.32 g/mol
LogP1.73
Rot. Bonds3

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

methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate (PubChem CID 3156423) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
PubChem CID3156423
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Namemethyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H16N2O5/c1-9-13(17(21)23-3)14(12(8-18)15(19)24-9)10-4-6-11(7-5-10)16(20)22-2/h4-7,14H,19H2,1-3H3
InChIKeyJTMAAMLPGIAXBA-UHFFFAOYSA-N
XLogP1.73
TPSA111.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate (CID 3156423) is methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate is COC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is JTMAAMLPGIAXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-9-13(17(21)23-3)14(12(8-18)15(19)24-9)10-4-6-11(7-5-10)16(20)22-2/h4-7,14H,19H2,1-3H3.
What are the key properties of methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate?
methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 328.32 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 3156423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).