2-methoxyethyl 2-amino-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carboxylate

C18H20N2O5 — CID 655012

IUPAC2-methoxyethyl 2-amino-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCOCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccnc1
InChIInChI=1S/C18H20N2O5/c1-23-8-9-24-18(22)16-14(11-4-3-7-20-10-11)15-12(21)5-2-6-13(15)25-17(16)19/h3-4,7,10,14H,2,5-6,8-9,19H2,1H3
InChIKeyXPUWWNOYHXWYLC-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.56
Rot. Bonds5

About 2-methoxyethyl 2-amino-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carboxylate

2-methoxyethyl 2-amino-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 655012) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-methoxyethyl 2-amino-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2-amino-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carboxylate
PubChem CID655012
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name2-methoxyethyl 2-amino-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCOCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccnc1
InChIInChI=1S/C18H20N2O5/c1-23-8-9-24-18(22)16-14(11-4-3-7-20-10-11)15-12(21)5-2-6-13(15)25-17(16)19/h3-4,7,10,14H,2,5-6,8-9,19H2,1H3
InChIKeyXPUWWNOYHXWYLC-UHFFFAOYSA-N
XLogP1.56
TPSA100.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-amino-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of 2-methoxyethyl 2-amino-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 655012) is 2-methoxyethyl 2-amino-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2-amino-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 2-amino-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carboxylate is COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccnc1.
What is the InChIKey of 2-methoxyethyl 2-amino-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carboxylate?
The InChIKey is XPUWWNOYHXWYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-23-8-9-24-18(22)16-14(11-4-3-7-20-10-11)15-12(21)5-2-6-13(15)25-17(16)19/h3-4,7,10,14H,2,5-6,8-9,19H2,1H3.
What are the key properties of 2-methoxyethyl 2-amino-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carboxylate?
2-methoxyethyl 2-amino-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-amino-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 655012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).