2-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]acetic acid

C26H30N6O11 — CID 146659050

IUPAC2-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]acetic acid
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](Cn1c(=O)c(-c2nnnn2CC(=O)O)nc2cc(C)c(C)cc21)OC(C)=O
InChIInChI=1S/C26H30N6O11/c1-12-7-18-19(8-13(12)2)31(26(39)23(27-18)25-28-29-30-32(25)10-22(37)38)9-20(41-15(4)34)24(43-17(6)36)21(42-16(5)35)11-40-14(3)33/h7-8,20-21,24H,9-11H2,1-6H3,(H,37,38)/t20-,21+,24-/m0/s1
InChIKeyXRWKPONVKZAERM-IMSXRSKXSA-N
MW602.56 g/mol
LogP0.11
Rot. Bonds12

About 2-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]acetic acid

2-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]acetic acid (PubChem CID 146659050) has the molecular formula C26H30N6O11 and a molecular weight of 602.56 g/mol. Its IUPAC name is 2-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]acetic acid
PubChem CID146659050
Molecular FormulaC26H30N6O11
Molecular Weight602.56 g/mol
Exact Mass602.20
IUPAC Name2-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]acetic acid
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](Cn1c(=O)c(-c2nnnn2CC(=O)O)nc2cc(C)c(C)cc21)OC(C)=O
InChIInChI=1S/C26H30N6O11/c1-12-7-18-19(8-13(12)2)31(26(39)23(27-18)25-28-29-30-32(25)10-22(37)38)9-20(41-15(4)34)24(43-17(6)36)21(42-16(5)35)11-40-14(3)33/h7-8,20-21,24H,9-11H2,1-6H3,(H,37,38)/t20-,21+,24-/m0/s1
InChIKeyXRWKPONVKZAERM-IMSXRSKXSA-N
XLogP0.11
TPSA220.99 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.56
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]acetic acid with MolForge

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Related Compounds

ethyl 3-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]propanoate
CID 162770880
[(2S,3R,4R)-2,3,4-triacetyloxy-5-[3-[2-(2-aminoethoxy)ethyl]-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate;2,2,2-trifluoroacetic acid
CID 163320742
[2,3,4-triacetyloxy-5-[7,8-dimethyl-3-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]-2,4-dioxobenzo[g]pteridin-10-yl]pentyl] acetate diiodide
CID 71714610
[(2R,3S,4S)-2,3,4-triacetyloxy-5-(7,8-dimethyl-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)pentyl] acetate
CID 11249741
6,7-dimethyl-3-(1-methyltetrazol-5-yl)-1-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]quinoxalin-2-one
CID 146659034
[(2S,3S,4R)-3,4-diacetyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-(3-triethoxysilylpropylcarbamoyloxy)pentan-2-yl] acetate
CID 139248210
[(2S,3R,4R)-2,3,4-tris(2,2-dimethylbutanoyloxy)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)pentyl] 2,2-dimethylbutanoate
CID 154720356
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
1-hydroxy-6,7-dimethyl-3-(1-methyltetrazol-5-yl)quinoxalin-2-one
CID 146659044
2-[2-(difluoromethyl)-5,6-dimethylbenzimidazol-1-yl]acetic acid
CID 62337121
[(2S,3S,4S)-3,4-dibenzoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxypentan-2-yl] benzoate
CID 124917504
[4-butanoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-3,5-bis[[2-(methylamino)acetyl]oxy]pentan-2-yl] butanoate
CID 149016523

Frequently Asked Questions

What is the IUPAC name of 2-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]acetic acid (CID 146659050) is 2-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]acetic acid is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](Cn1c(=O)c(-c2nnnn2CC(=O)O)nc2cc(C)c(C)cc21)OC(C)=O.
What is the InChIKey of 2-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]acetic acid?
The InChIKey is XRWKPONVKZAERM-IMSXRSKXSA-N. The full InChI is InChI=1S/C26H30N6O11/c1-12-7-18-19(8-13(12)2)31(26(39)23(27-18)25-28-29-30-32(25)10-22(37)38)9-20(41-15(4)34)24(43-17(6)36)21(42-16(5)35)11-40-14(3)33/h7-8,20-21,24H,9-11H2,1-6H3,(H,37,38)/t20-,21+,24-/m0/s1.
What are the key properties of 2-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]acetic acid?
2-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]acetic acid has a molecular weight of 602.56 g/mol, XLogP of 0.11, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]acetic acid is sourced from PubChem (CID 146659050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).