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

C17H22N6O5 — CID 146659034

IUPAC6,7-dimethyl-3-(1-methyltetrazol-5-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one
SMILESCc1cc2nc(-c3nnnn3C)c(=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
InChIInChI=1S/C17H22N6O5/c1-8-4-10-11(5-9(8)2)23(6-12(25)15(27)13(26)7-24)17(28)14(18-10)16-19-20-21-22(16)3/h4-5,12-13,15,24-27H,6-7H2,1-3H3/t12-,13+,15-/m0/s1
InChIKeyTXSPLBJTBSWJMQ-GUTXKFCHSA-N
MW390.40 g/mol
LogP-1.72
Rot. Bonds6

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

6,7-dimethyl-3-(1-methyltetrazol-5-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one (PubChem CID 146659034) has the molecular formula C17H22N6O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is 6,7-dimethyl-3-(1-methyltetrazol-5-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one.

Molecular Properties

Compound Name6,7-dimethyl-3-(1-methyltetrazol-5-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one
PubChem CID146659034
Molecular FormulaC17H22N6O5
Molecular Weight390.40 g/mol
Exact Mass390.17
IUPAC Name6,7-dimethyl-3-(1-methyltetrazol-5-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one
SMILESCc1cc2nc(-c3nnnn3C)c(=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
InChIInChI=1S/C17H22N6O5/c1-8-4-10-11(5-9(8)2)23(6-12(25)15(27)13(26)7-24)17(28)14(18-10)16-19-20-21-22(16)3/h4-5,12-13,15,24-27H,6-7H2,1-3H3/t12-,13+,15-/m0/s1
InChIKeyTXSPLBJTBSWJMQ-GUTXKFCHSA-N
XLogP-1.72
TPSA159.41 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.40
LogP ≤ 5-1.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

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Related Compounds

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
6,7-dimethyl-3-(1,3,4-oxadiazol-2-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one
CID 146659043
1-hydroxy-6,7-dimethyl-3-(1-methyltetrazol-5-yl)quinoxalin-2-one
CID 146659044
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
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]-3-undec-10-enylbenzo[g]pteridine-2,4-dione
CID 139248212
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-(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
[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-methyltetrazol-5-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one?
The IUPAC name of 6,7-dimethyl-3-(1-methyltetrazol-5-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one (CID 146659034) is 6,7-dimethyl-3-(1-methyltetrazol-5-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one.
What is the SMILES notation for 6,7-dimethyl-3-(1-methyltetrazol-5-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one?
The canonical SMILES for 6,7-dimethyl-3-(1-methyltetrazol-5-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one is Cc1cc2nc(-c3nnnn3C)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-methyltetrazol-5-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one?
The InChIKey is TXSPLBJTBSWJMQ-GUTXKFCHSA-N. The full InChI is InChI=1S/C17H22N6O5/c1-8-4-10-11(5-9(8)2)23(6-12(25)15(27)13(26)7-24)17(28)14(18-10)16-19-20-21-22(16)3/h4-5,12-13,15,24-27H,6-7H2,1-3H3/t12-,13+,15-/m0/s1.
What are the key properties of 6,7-dimethyl-3-(1-methyltetrazol-5-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one?
6,7-dimethyl-3-(1-methyltetrazol-5-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one has a molecular weight of 390.40 g/mol, XLogP of -1.72, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-3-(1-methyltetrazol-5-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one is sourced from PubChem (CID 146659034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).