ethyl 6-[acetyl(methyl)amino]-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate

C16H16N2O5 — CID 13121313

IUPACethyl 6-[acetyl(methyl)amino]-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(=O)ccc(N(C)C(C)=O)cc2c1=O
InChIInChI=1S/C16H16N2O5/c1-4-23-16(22)12-8-17-14-11(15(12)21)7-10(5-6-13(14)20)18(3)9(2)19/h5-8H,4H2,1-3H3,(H,17,21)
InChIKeyVJBHSFCYYVOBFJ-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.05
Rot. Bonds3

About ethyl 6-[acetyl(methyl)amino]-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate

ethyl 6-[acetyl(methyl)amino]-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate (PubChem CID 13121313) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is ethyl 6-[acetyl(methyl)amino]-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[acetyl(methyl)amino]-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate
PubChem CID13121313
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Nameethyl 6-[acetyl(methyl)amino]-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(=O)ccc(N(C)C(C)=O)cc2c1=O
InChIInChI=1S/C16H16N2O5/c1-4-23-16(22)12-8-17-14-11(15(12)21)7-10(5-6-13(14)20)18(3)9(2)19/h5-8H,4H2,1-3H3,(H,17,21)
InChIKeyVJBHSFCYYVOBFJ-UHFFFAOYSA-N
XLogP1.05
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[acetyl(methyl)amino]-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[acetyl(methyl)amino]-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate (CID 13121313) is ethyl 6-[acetyl(methyl)amino]-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[acetyl(methyl)amino]-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[acetyl(methyl)amino]-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate is CCOC(=O)c1c[nH]c2c(=O)ccc(N(C)C(C)=O)cc2c1=O.
What is the InChIKey of ethyl 6-[acetyl(methyl)amino]-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate?
The InChIKey is VJBHSFCYYVOBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-4-23-16(22)12-8-17-14-11(15(12)21)7-10(5-6-13(14)20)18(3)9(2)19/h5-8H,4H2,1-3H3,(H,17,21).
What are the key properties of ethyl 6-[acetyl(methyl)amino]-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate?
ethyl 6-[acetyl(methyl)amino]-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate has a molecular weight of 316.31 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[acetyl(methyl)amino]-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate is sourced from PubChem (CID 13121313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).