4-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7H-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-dione

C16H15N5O4 — CID 167845655

IUPAC4-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7H-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-dione
SMILESCC1CCc2ccccc2N1C(=O)Cn1c(=O)c(=O)[nH]c2nonc21
InChIInChI=1S/C16H15N5O4/c1-9-6-7-10-4-2-3-5-11(10)21(9)12(22)8-20-14-13(18-25-19-14)17-15(23)16(20)24/h2-5,9H,6-8H2,1H3,(H,17,18,23)
InChIKeyINBZUQZLRRIFOW-UHFFFAOYSA-N
MW341.33 g/mol
LogP0.44
Rot. Bonds2

About 4-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7H-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-dione

4-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7H-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-dione (PubChem CID 167845655) has the molecular formula C16H15N5O4 and a molecular weight of 341.33 g/mol. Its IUPAC name is 4-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7H-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-dione.

Molecular Properties

Compound Name4-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7H-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-dione
PubChem CID167845655
Molecular FormulaC16H15N5O4
Molecular Weight341.33 g/mol
Exact Mass341.11
IUPAC Name4-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7H-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-dione
SMILESCC1CCc2ccccc2N1C(=O)Cn1c(=O)c(=O)[nH]c2nonc21
InChIInChI=1S/C16H15N5O4/c1-9-6-7-10-4-2-3-5-11(10)21(9)12(22)8-20-14-13(18-25-19-14)17-15(23)16(20)24/h2-5,9H,6-8H2,1H3,(H,17,18,23)
InChIKeyINBZUQZLRRIFOW-UHFFFAOYSA-N
XLogP0.44
TPSA114.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7H-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-dione?
The IUPAC name of 4-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7H-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-dione (CID 167845655) is 4-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7H-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-dione.
What is the SMILES notation for 4-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7H-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-dione?
The canonical SMILES for 4-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7H-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-dione is CC1CCc2ccccc2N1C(=O)Cn1c(=O)c(=O)[nH]c2nonc21.
What is the InChIKey of 4-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7H-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-dione?
The InChIKey is INBZUQZLRRIFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4/c1-9-6-7-10-4-2-3-5-11(10)21(9)12(22)8-20-14-13(18-25-19-14)17-15(23)16(20)24/h2-5,9H,6-8H2,1H3,(H,17,18,23).
What are the key properties of 4-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7H-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-dione?
4-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7H-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-dione has a molecular weight of 341.33 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7H-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-dione is sourced from PubChem (CID 167845655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).