methyl 2-[(4,9-dioxo-1H-cyclohepta[b]pyridine-3-carbonyl)-methylamino]acetate

C15H14N2O5 — CID 20503840

IUPACmethyl 2-[(4,9-dioxo-1H-cyclohepta[b]pyridine-3-carbonyl)-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)c1c[nH]c2c(=O)ccccc2c1=O
InChIInChI=1S/C15H14N2O5/c1-17(8-12(19)22-2)15(21)10-7-16-13-9(14(10)20)5-3-4-6-11(13)18/h3-7H,8H2,1-2H3,(H,16,20)
InChIKeyATDUSQBAJDZOKG-UHFFFAOYSA-N
MW302.29 g/mol
LogP0.13
Rot. Bonds3

About methyl 2-[(4,9-dioxo-1H-cyclohepta[b]pyridine-3-carbonyl)-methylamino]acetate

methyl 2-[(4,9-dioxo-1H-cyclohepta[b]pyridine-3-carbonyl)-methylamino]acetate (PubChem CID 20503840) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is methyl 2-[(4,9-dioxo-1H-cyclohepta[b]pyridine-3-carbonyl)-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4,9-dioxo-1H-cyclohepta[b]pyridine-3-carbonyl)-methylamino]acetate
PubChem CID20503840
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Namemethyl 2-[(4,9-dioxo-1H-cyclohepta[b]pyridine-3-carbonyl)-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)c1c[nH]c2c(=O)ccccc2c1=O
InChIInChI=1S/C15H14N2O5/c1-17(8-12(19)22-2)15(21)10-7-16-13-9(14(10)20)5-3-4-6-11(13)18/h3-7H,8H2,1-2H3,(H,16,20)
InChIKeyATDUSQBAJDZOKG-UHFFFAOYSA-N
XLogP0.13
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,9-dioxo-1H-cyclohepta[b]pyridine-3-carbonyl)-methylamino]acetate?
The IUPAC name of methyl 2-[(4,9-dioxo-1H-cyclohepta[b]pyridine-3-carbonyl)-methylamino]acetate (CID 20503840) is methyl 2-[(4,9-dioxo-1H-cyclohepta[b]pyridine-3-carbonyl)-methylamino]acetate.
What is the SMILES notation for methyl 2-[(4,9-dioxo-1H-cyclohepta[b]pyridine-3-carbonyl)-methylamino]acetate?
The canonical SMILES for methyl 2-[(4,9-dioxo-1H-cyclohepta[b]pyridine-3-carbonyl)-methylamino]acetate is COC(=O)CN(C)C(=O)c1c[nH]c2c(=O)ccccc2c1=O.
What is the InChIKey of methyl 2-[(4,9-dioxo-1H-cyclohepta[b]pyridine-3-carbonyl)-methylamino]acetate?
The InChIKey is ATDUSQBAJDZOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5/c1-17(8-12(19)22-2)15(21)10-7-16-13-9(14(10)20)5-3-4-6-11(13)18/h3-7H,8H2,1-2H3,(H,16,20).
What are the key properties of methyl 2-[(4,9-dioxo-1H-cyclohepta[b]pyridine-3-carbonyl)-methylamino]acetate?
methyl 2-[(4,9-dioxo-1H-cyclohepta[b]pyridine-3-carbonyl)-methylamino]acetate has a molecular weight of 302.29 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,9-dioxo-1H-cyclohepta[b]pyridine-3-carbonyl)-methylamino]acetate is sourced from PubChem (CID 20503840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).