6,7-dimethyl-3-(1,3,4-oxadiazol-2-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one

C17H20N4O6 — CID 146659043

IUPAC6,7-dimethyl-3-(1,3,4-oxadiazol-2-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one
SMILESCc1cc2nc(-c3nnco3)c(=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
InChIInChI=1S/C17H20N4O6/c1-8-3-10-11(4-9(8)2)21(5-12(23)15(25)13(24)6-22)17(26)14(19-10)16-20-18-7-27-16/h3-4,7,12-13,15,22-25H,5-6H2,1-2H3/t12-,13+,15-/m0/s1
InChIKeyMVCSYYAQQQRSLE-GUTXKFCHSA-N
MW376.37 g/mol
LogP-0.86
Rot. Bonds6

About 6,7-dimethyl-3-(1,3,4-oxadiazol-2-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one

6,7-dimethyl-3-(1,3,4-oxadiazol-2-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one (PubChem CID 146659043) has the molecular formula C17H20N4O6 and a molecular weight of 376.37 g/mol. Its IUPAC name is 6,7-dimethyl-3-(1,3,4-oxadiazol-2-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one.

Molecular Properties

Compound Name6,7-dimethyl-3-(1,3,4-oxadiazol-2-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one
PubChem CID146659043
Molecular FormulaC17H20N4O6
Molecular Weight376.37 g/mol
Exact Mass376.14
IUPAC Name6,7-dimethyl-3-(1,3,4-oxadiazol-2-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one
SMILESCc1cc2nc(-c3nnco3)c(=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
InChIInChI=1S/C17H20N4O6/c1-8-3-10-11(4-9(8)2)21(5-12(23)15(25)13(24)6-22)17(26)14(19-10)16-20-18-7-27-16/h3-4,7,12-13,15,22-25H,5-6H2,1-2H3/t12-,13+,15-/m0/s1
InChIKeyMVCSYYAQQQRSLE-GUTXKFCHSA-N
XLogP-0.86
TPSA154.73 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

6,7-dimethyl-3-(1-methyltetrazol-5-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one
CID 146659034
3-[4-[7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl]-4-oxobutanoyl]-7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4-dione
CID 162472453
7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
CID 101215328
CID 174938559
CID 174938559
calcium;7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;hydride
CID 173150978
7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3-undec-10-enylbenzo[g]pteridine-2,4-dione
CID 139248212
1-[(2S,3R,4R)-5-amino-2,3,4-trihydroxypentyl]-3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-6,7-dimethylquinoxalin-2-one
CID 146659000
7,8-dimethyl-10-(2,3,4,5,6-pentahydroxyhexyl)benzo[g]pteridine-2,4-dione
CID 21500
7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;propanoic acid
CID 87438252
methyl 6,7-dimethyl-3-oxo-4-(2,3,4-trihydroxyhexyl)quinoxaline-2-carboxylate
CID 163824225
7-methyl-8-(methylamino)-4-oxo-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridin-2-olate
CID 126456461
[7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl] pentanoate
CID 141209014

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-3-(1,3,4-oxadiazol-2-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one?
The IUPAC name of 6,7-dimethyl-3-(1,3,4-oxadiazol-2-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one (CID 146659043) is 6,7-dimethyl-3-(1,3,4-oxadiazol-2-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one.
What is the SMILES notation for 6,7-dimethyl-3-(1,3,4-oxadiazol-2-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one?
The canonical SMILES for 6,7-dimethyl-3-(1,3,4-oxadiazol-2-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one is Cc1cc2nc(-c3nnco3)c(=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C.
What is the InChIKey of 6,7-dimethyl-3-(1,3,4-oxadiazol-2-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one?
The InChIKey is MVCSYYAQQQRSLE-GUTXKFCHSA-N. The full InChI is InChI=1S/C17H20N4O6/c1-8-3-10-11(4-9(8)2)21(5-12(23)15(25)13(24)6-22)17(26)14(19-10)16-20-18-7-27-16/h3-4,7,12-13,15,22-25H,5-6H2,1-2H3/t12-,13+,15-/m0/s1.
What are the key properties of 6,7-dimethyl-3-(1,3,4-oxadiazol-2-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one?
6,7-dimethyl-3-(1,3,4-oxadiazol-2-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one has a molecular weight of 376.37 g/mol, XLogP of -0.86, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-3-(1,3,4-oxadiazol-2-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one is sourced from PubChem (CID 146659043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).