5-O-methyl 3-O-propan-2-yl 2-amino-6-methyl-3'-oxospiro[1H-pyridine-4,1'-2-benzofuran]-3,5-dicarboxylate

C19H20N2O6 — CID 23991507

IUPAC5-O-methyl 3-O-propan-2-yl 2-amino-6-methyl-3'-oxospiro[1H-pyridine-4,1'-2-benzofuran]-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(N)=C(C(=O)OC(C)C)C12OC(=O)c1ccccc12
InChIInChI=1S/C19H20N2O6/c1-9(2)26-18(24)14-15(20)21-10(3)13(17(23)25-4)19(14)12-8-6-5-7-11(12)16(22)27-19/h5-9,21H,20H2,1-4H3
InChIKeyKAGXMVNKOYOIGW-UHFFFAOYSA-N
MW372.38 g/mol
LogP1.22
Rot. Bonds3

About 5-O-methyl 3-O-propan-2-yl 2-amino-6-methyl-3'-oxospiro[1H-pyridine-4,1'-2-benzofuran]-3,5-dicarboxylate

5-O-methyl 3-O-propan-2-yl 2-amino-6-methyl-3'-oxospiro[1H-pyridine-4,1'-2-benzofuran]-3,5-dicarboxylate (PubChem CID 23991507) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is 5-O-methyl 3-O-propan-2-yl 2-amino-6-methyl-3'-oxospiro[1H-pyridine-4,1'-2-benzofuran]-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-methyl 3-O-propan-2-yl 2-amino-6-methyl-3'-oxospiro[1H-pyridine-4,1'-2-benzofuran]-3,5-dicarboxylate
PubChem CID23991507
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name5-O-methyl 3-O-propan-2-yl 2-amino-6-methyl-3'-oxospiro[1H-pyridine-4,1'-2-benzofuran]-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(N)=C(C(=O)OC(C)C)C12OC(=O)c1ccccc12
InChIInChI=1S/C19H20N2O6/c1-9(2)26-18(24)14-15(20)21-10(3)13(17(23)25-4)19(14)12-8-6-5-7-11(12)16(22)27-19/h5-9,21H,20H2,1-4H3
InChIKeyKAGXMVNKOYOIGW-UHFFFAOYSA-N
XLogP1.22
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.22
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-methyl 3-O-propan-2-yl 2-amino-6-methyl-3'-oxospiro[1H-pyridine-4,1'-2-benzofuran]-3,5-dicarboxylate?
The IUPAC name of 5-O-methyl 3-O-propan-2-yl 2-amino-6-methyl-3'-oxospiro[1H-pyridine-4,1'-2-benzofuran]-3,5-dicarboxylate (CID 23991507) is 5-O-methyl 3-O-propan-2-yl 2-amino-6-methyl-3'-oxospiro[1H-pyridine-4,1'-2-benzofuran]-3,5-dicarboxylate.
What is the SMILES notation for 5-O-methyl 3-O-propan-2-yl 2-amino-6-methyl-3'-oxospiro[1H-pyridine-4,1'-2-benzofuran]-3,5-dicarboxylate?
The canonical SMILES for 5-O-methyl 3-O-propan-2-yl 2-amino-6-methyl-3'-oxospiro[1H-pyridine-4,1'-2-benzofuran]-3,5-dicarboxylate is COC(=O)C1=C(C)NC(N)=C(C(=O)OC(C)C)C12OC(=O)c1ccccc12.
What is the InChIKey of 5-O-methyl 3-O-propan-2-yl 2-amino-6-methyl-3'-oxospiro[1H-pyridine-4,1'-2-benzofuran]-3,5-dicarboxylate?
The InChIKey is KAGXMVNKOYOIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-9(2)26-18(24)14-15(20)21-10(3)13(17(23)25-4)19(14)12-8-6-5-7-11(12)16(22)27-19/h5-9,21H,20H2,1-4H3.
What are the key properties of 5-O-methyl 3-O-propan-2-yl 2-amino-6-methyl-3'-oxospiro[1H-pyridine-4,1'-2-benzofuran]-3,5-dicarboxylate?
5-O-methyl 3-O-propan-2-yl 2-amino-6-methyl-3'-oxospiro[1H-pyridine-4,1'-2-benzofuran]-3,5-dicarboxylate has a molecular weight of 372.38 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-methyl 3-O-propan-2-yl 2-amino-6-methyl-3'-oxospiro[1H-pyridine-4,1'-2-benzofuran]-3,5-dicarboxylate is sourced from PubChem (CID 23991507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).