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

C20H28N6O5 — CID 146659000

IUPAC1-[(2S,3R,4R)-5-amino-2,3,4-trihydroxypentyl]-3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-6,7-dimethylquinoxalin-2-one
SMILESCc1cc2nc(-c3nc(CN(C)C)no3)c(=O)n(C[C@H](O)[C@H](O)[C@H](O)CN)c2cc1C
InChIInChI=1S/C20H28N6O5/c1-10-5-12-13(6-11(10)2)26(8-15(28)18(29)14(27)7-21)20(30)17(22-12)19-23-16(24-31-19)9-25(3)4/h5-6,14-15,18,27-29H,7-9,21H2,1-4H3/t14-,15+,18-/m1/s1
InChIKeySMZVXUAVMWBECJ-RVKKMQEKSA-N
MW432.48 g/mol
LogP-0.83
Rot. Bonds8

About 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

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 (PubChem CID 146659000) has the molecular formula C20H28N6O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(2S,3R,4R)-5-amino-2,3,4-trihydroxypentyl]-3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-6,7-dimethylquinoxalin-2-one
PubChem CID146659000
Molecular FormulaC20H28N6O5
Molecular Weight432.48 g/mol
Exact Mass432.21
IUPAC Name1-[(2S,3R,4R)-5-amino-2,3,4-trihydroxypentyl]-3-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-6,7-dimethylquinoxalin-2-one
SMILESCc1cc2nc(-c3nc(CN(C)C)no3)c(=O)n(C[C@H](O)[C@H](O)[C@H](O)CN)c2cc1C
InChIInChI=1S/C20H28N6O5/c1-10-5-12-13(6-11(10)2)26(8-15(28)18(29)14(27)7-21)20(30)17(22-12)19-23-16(24-31-19)9-25(3)4/h5-6,14-15,18,27-29H,7-9,21H2,1-4H3/t14-,15+,18-/m1/s1
InChIKeySMZVXUAVMWBECJ-RVKKMQEKSA-N
XLogP-0.83
TPSA163.76 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

6,7-dimethyl-3-(1,3,4-oxadiazol-2-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one
CID 146659043
6,7-dimethyl-3-(1-methyltetrazol-5-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one
CID 146659034
7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
CID 101215328
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
methyl 6,7-dimethyl-3-oxo-4-(2,3,4-trihydroxyhexyl)quinoxaline-2-carboxylate
CID 163824225
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
N-[2-(dimethylamino)ethyl]-2-[(2R,3S,4S)-5-[6,7-dimethyl-3-(1-methyltetrazol-5-yl)-2-oxoquinoxalin-1-yl]-2,3,4-trihydroxypentoxy]acetamide
CID 146659009
1-[(2S,3S,4R)-5-[5-(dimethylamino)-2-oxopentoxy]-2,3,4-trihydroxypentyl]-6,7-dimethyl-3-(1-methyltetrazol-5-yl)quinoxalin-2-one;N',N'-dimethylethane-1,2-diamine;2-[(2R,3S,4S)-5-[6,7-dimethyl-3-(1-methyltetrazol-5-yl)-2-oxoquinoxalin-1-yl]-2,3,4-trihydroxypentoxy]acetic acid
CID 163999988
7,8-dimethyl-10-(2,3,4,5,6-pentahydroxyhexyl)benzo[g]pteridine-2,4-dione
CID 21500
7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3-undec-10-enylbenzo[g]pteridine-2,4-dione
CID 139248212
[(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate
CID 101233280

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2nc(-c3nc(CN(C)C)no3)c(=O)n(C[C@H](O)[C@H](O)[C@H](O)CN)c2cc1C.
What is the InChIKey of 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?
The InChIKey is SMZVXUAVMWBECJ-RVKKMQEKSA-N. The full InChI is InChI=1S/C20H28N6O5/c1-10-5-12-13(6-11(10)2)26(8-15(28)18(29)14(27)7-21)20(30)17(22-12)19-23-16(24-31-19)9-25(3)4/h5-6,14-15,18,27-29H,7-9,21H2,1-4H3/t14-,15+,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 432.48 g/mol, XLogP of -0.83, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146659000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).