5-O-ethyl 3-O-methyl 2-amino-3'-oxo-6-propylspiro[1H-pyridine-4,1'-2-benzofuran]-3,5-dicarboxylate

C20H22N2O6 — CID 23908070

IUPAC5-O-ethyl 3-O-methyl 2-amino-3'-oxo-6-propylspiro[1H-pyridine-4,1'-2-benzofuran]-3,5-dicarboxylate
SMILESCCCC1=C(C(=O)OCC)C2(OC(=O)c3ccccc32)C(C(=O)OC)=C(N)N1
InChIInChI=1S/C20H22N2O6/c1-4-8-13-14(19(25)27-5-2)20(15(16(21)22-13)18(24)26-3)12-10-7-6-9-11(12)17(23)28-20/h6-7,9-10,22H,4-5,8,21H2,1-3H3
InChIKeyAHZACEMMMQSDTG-UHFFFAOYSA-N
MW386.40 g/mol
LogP1.62
Rot. Bonds5

About 5-O-ethyl 3-O-methyl 2-amino-3'-oxo-6-propylspiro[1H-pyridine-4,1'-2-benzofuran]-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 2-amino-3'-oxo-6-propylspiro[1H-pyridine-4,1'-2-benzofuran]-3,5-dicarboxylate (PubChem CID 23908070) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 2-amino-3'-oxo-6-propylspiro[1H-pyridine-4,1'-2-benzofuran]-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 2-amino-3'-oxo-6-propylspiro[1H-pyridine-4,1'-2-benzofuran]-3,5-dicarboxylate
PubChem CID23908070
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name5-O-ethyl 3-O-methyl 2-amino-3'-oxo-6-propylspiro[1H-pyridine-4,1'-2-benzofuran]-3,5-dicarboxylate
SMILESCCCC1=C(C(=O)OCC)C2(OC(=O)c3ccccc32)C(C(=O)OC)=C(N)N1
InChIInChI=1S/C20H22N2O6/c1-4-8-13-14(19(25)27-5-2)20(15(16(21)22-13)18(24)26-3)12-10-7-6-9-11(12)17(23)28-20/h6-7,9-10,22H,4-5,8,21H2,1-3H3
InChIKeyAHZACEMMMQSDTG-UHFFFAOYSA-N
XLogP1.62
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 5-O-ethyl 3-O-methyl 2-amino-3'-oxo-6-propylspiro[1H-pyridine-4,1'-2-benzofuran]-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 2-amino-3'-oxo-6-propylspiro[1H-pyridine-4,1'-2-benzofuran]-3,5-dicarboxylate (CID 23908070) is 5-O-ethyl 3-O-methyl 2-amino-3'-oxo-6-propylspiro[1H-pyridine-4,1'-2-benzofuran]-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 2-amino-3'-oxo-6-propylspiro[1H-pyridine-4,1'-2-benzofuran]-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 2-amino-3'-oxo-6-propylspiro[1H-pyridine-4,1'-2-benzofuran]-3,5-dicarboxylate is CCCC1=C(C(=O)OCC)C2(OC(=O)c3ccccc32)C(C(=O)OC)=C(N)N1.
What is the InChIKey of 5-O-ethyl 3-O-methyl 2-amino-3'-oxo-6-propylspiro[1H-pyridine-4,1'-2-benzofuran]-3,5-dicarboxylate?
The InChIKey is AHZACEMMMQSDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-4-8-13-14(19(25)27-5-2)20(15(16(21)22-13)18(24)26-3)12-10-7-6-9-11(12)17(23)28-20/h6-7,9-10,22H,4-5,8,21H2,1-3H3.
What are the key properties of 5-O-ethyl 3-O-methyl 2-amino-3'-oxo-6-propylspiro[1H-pyridine-4,1'-2-benzofuran]-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 2-amino-3'-oxo-6-propylspiro[1H-pyridine-4,1'-2-benzofuran]-3,5-dicarboxylate has a molecular weight of 386.40 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 2-amino-3'-oxo-6-propylspiro[1H-pyridine-4,1'-2-benzofuran]-3,5-dicarboxylate is sourced from PubChem (CID 23908070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).