methyl 2-amino-6-(furan-2-ylmethyl)-7-methyl-4-(4-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate

C22H19N3O7 — CID 3449758

IUPACmethyl 2-amino-6-(furan-2-ylmethyl)-7-methyl-4-(4-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate
SMILESCOC(=O)C1=C(N)Oc2cc(C)n(Cc3ccco3)c(=O)c2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H19N3O7/c1-12-10-16-18(21(26)24(12)11-15-4-3-9-31-15)17(19(20(23)32-16)22(27)30-2)13-5-7-14(8-6-13)25(28)29/h3-10,17H,11,23H2,1-2H3
InChIKeyXFYNXBLVOZKKLH-UHFFFAOYSA-N
MW437.41 g/mol
LogP2.57
Rot. Bonds5

About methyl 2-amino-6-(furan-2-ylmethyl)-7-methyl-4-(4-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate

methyl 2-amino-6-(furan-2-ylmethyl)-7-methyl-4-(4-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate (PubChem CID 3449758) has the molecular formula C22H19N3O7 and a molecular weight of 437.41 g/mol. Its IUPAC name is methyl 2-amino-6-(furan-2-ylmethyl)-7-methyl-4-(4-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-6-(furan-2-ylmethyl)-7-methyl-4-(4-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate
PubChem CID3449758
Molecular FormulaC22H19N3O7
Molecular Weight437.41 g/mol
Exact Mass437.12
IUPAC Namemethyl 2-amino-6-(furan-2-ylmethyl)-7-methyl-4-(4-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate
SMILESCOC(=O)C1=C(N)Oc2cc(C)n(Cc3ccco3)c(=O)c2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H19N3O7/c1-12-10-16-18(21(26)24(12)11-15-4-3-9-31-15)17(19(20(23)32-16)22(27)30-2)13-5-7-14(8-6-13)25(28)29/h3-10,17H,11,23H2,1-2H3
InChIKeyXFYNXBLVOZKKLH-UHFFFAOYSA-N
XLogP2.57
TPSA139.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-(furan-2-ylmethyl)-7-methyl-4-(4-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-amino-6-(furan-2-ylmethyl)-7-methyl-4-(4-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate (CID 3449758) is methyl 2-amino-6-(furan-2-ylmethyl)-7-methyl-4-(4-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-amino-6-(furan-2-ylmethyl)-7-methyl-4-(4-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-amino-6-(furan-2-ylmethyl)-7-methyl-4-(4-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate is COC(=O)C1=C(N)Oc2cc(C)n(Cc3ccco3)c(=O)c2C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-amino-6-(furan-2-ylmethyl)-7-methyl-4-(4-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate?
The InChIKey is XFYNXBLVOZKKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O7/c1-12-10-16-18(21(26)24(12)11-15-4-3-9-31-15)17(19(20(23)32-16)22(27)30-2)13-5-7-14(8-6-13)25(28)29/h3-10,17H,11,23H2,1-2H3.
What are the key properties of methyl 2-amino-6-(furan-2-ylmethyl)-7-methyl-4-(4-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate?
methyl 2-amino-6-(furan-2-ylmethyl)-7-methyl-4-(4-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate has a molecular weight of 437.41 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-(furan-2-ylmethyl)-7-methyl-4-(4-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carboxylate is sourced from PubChem (CID 3449758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).