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

C19H18N2O7 — CID 3156396

IUPACmethyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
SMILESCOC(=O)CC1=C(C(=O)OC)C(c2ccc(C(=O)OC)cc2)C(C#N)=C(N)O1
InChIInChI=1S/C19H18N2O7/c1-25-14(22)8-13-16(19(24)27-3)15(12(9-20)17(21)28-13)10-4-6-11(7-5-10)18(23)26-2/h4-7,15H,8,21H2,1-3H3
InChIKeyBIGDOHCORBQBOV-UHFFFAOYSA-N
MW386.36 g/mol
LogP1.27
Rot. Bonds5

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

methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate (PubChem CID 3156396) has the molecular formula C19H18N2O7 and a molecular weight of 386.36 g/mol. Its IUPAC name is methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
PubChem CID3156396
Molecular FormulaC19H18N2O7
Molecular Weight386.36 g/mol
Exact Mass386.11
IUPAC Namemethyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
SMILESCOC(=O)CC1=C(C(=O)OC)C(c2ccc(C(=O)OC)cc2)C(C#N)=C(N)O1
InChIInChI=1S/C19H18N2O7/c1-25-14(22)8-13-16(19(24)27-3)15(12(9-20)17(21)28-13)10-4-6-11(7-5-10)18(23)26-2/h4-7,15H,8,21H2,1-3H3
InChIKeyBIGDOHCORBQBOV-UHFFFAOYSA-N
XLogP1.27
TPSA137.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
The IUPAC name of methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate (CID 3156396) is methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate is COC(=O)CC1=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-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
The InChIKey is BIGDOHCORBQBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O7/c1-25-14(22)8-13-16(19(24)27-3)15(12(9-20)17(21)28-13)10-4-6-11(7-5-10)18(23)26-2/h4-7,15H,8,21H2,1-3H3.
What are the key properties of methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate?
methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate has a molecular weight of 386.36 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 3156396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).