methyl 2-acetyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridine-7-carboxylate

C16H16N2O4 — CID 166488527

IUPACmethyl 2-acetyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridine-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)c3c([nH]c2c1)CCN(C(C)=O)C3
InChIInChI=1S/C16H16N2O4/c1-9(19)18-6-5-13-12(8-18)15(20)11-4-3-10(16(21)22-2)7-14(11)17-13/h3-4,7H,5-6,8H2,1-2H3,(H,17,20)
InChIKeyVRCFSFXLEYULQM-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.22
Rot. Bonds1

About methyl 2-acetyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridine-7-carboxylate

methyl 2-acetyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridine-7-carboxylate (PubChem CID 166488527) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is methyl 2-acetyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridine-7-carboxylate
PubChem CID166488527
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Namemethyl 2-acetyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridine-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)c3c([nH]c2c1)CCN(C(C)=O)C3
InChIInChI=1S/C16H16N2O4/c1-9(19)18-6-5-13-12(8-18)15(20)11-4-3-10(16(21)22-2)7-14(11)17-13/h3-4,7H,5-6,8H2,1-2H3,(H,17,20)
InChIKeyVRCFSFXLEYULQM-UHFFFAOYSA-N
XLogP1.22
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridine-7-carboxylate?
The IUPAC name of methyl 2-acetyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridine-7-carboxylate (CID 166488527) is methyl 2-acetyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridine-7-carboxylate.
What is the SMILES notation for methyl 2-acetyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridine-7-carboxylate?
The canonical SMILES for methyl 2-acetyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridine-7-carboxylate is COC(=O)c1ccc2c(=O)c3c([nH]c2c1)CCN(C(C)=O)C3.
What is the InChIKey of methyl 2-acetyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridine-7-carboxylate?
The InChIKey is VRCFSFXLEYULQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-9(19)18-6-5-13-12(8-18)15(20)11-4-3-10(16(21)22-2)7-14(11)17-13/h3-4,7H,5-6,8H2,1-2H3,(H,17,20).
What are the key properties of methyl 2-acetyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridine-7-carboxylate?
methyl 2-acetyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridine-7-carboxylate has a molecular weight of 300.31 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridine-7-carboxylate is sourced from PubChem (CID 166488527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).