[(2R,3S,4S)-2,3,4-triacetyloxy-5-(7,8-dimethyl-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)pentyl] acetate

C26H29N3O10 — CID 11249741

IUPAC[(2R,3S,4S)-2,3,4-triacetyloxy-5-(7,8-dimethyl-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)pentyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2cc2cc(C)c(C)cc21)OC(C)=O
InChIInChI=1S/C26H29N3O10/c1-12-7-18-9-19-24(27-26(35)28-25(19)34)29(20(18)8-13(12)2)10-21(37-15(4)31)23(39-17(6)33)22(38-16(5)32)11-36-14(3)30/h7-9,21-23H,10-11H2,1-6H3,(H,28,34,35)/t21-,22+,23-/m0/s1
InChIKeyOYOLNUGKPCHUAB-ZRBLBEILSA-N
MW543.53 g/mol
LogP1.16
Rot. Bonds9

About [(2R,3S,4S)-2,3,4-triacetyloxy-5-(7,8-dimethyl-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)pentyl] acetate

[(2R,3S,4S)-2,3,4-triacetyloxy-5-(7,8-dimethyl-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)pentyl] acetate (PubChem CID 11249741) has the molecular formula C26H29N3O10 and a molecular weight of 543.53 g/mol. Its IUPAC name is [(2R,3S,4S)-2,3,4-triacetyloxy-5-(7,8-dimethyl-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)pentyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S)-2,3,4-triacetyloxy-5-(7,8-dimethyl-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)pentyl] acetate
PubChem CID11249741
Molecular FormulaC26H29N3O10
Molecular Weight543.53 g/mol
Exact Mass543.19
IUPAC Name[(2R,3S,4S)-2,3,4-triacetyloxy-5-(7,8-dimethyl-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)pentyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2cc2cc(C)c(C)cc21)OC(C)=O
InChIInChI=1S/C26H29N3O10/c1-12-7-18-9-19-24(27-26(35)28-25(19)34)29(20(18)8-13(12)2)10-21(37-15(4)31)23(39-17(6)33)22(38-16(5)32)11-36-14(3)30/h7-9,21-23H,10-11H2,1-6H3,(H,28,34,35)/t21-,22+,23-/m0/s1
InChIKeyOYOLNUGKPCHUAB-ZRBLBEILSA-N
XLogP1.16
TPSA172.95 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.53
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[(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
[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
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
[(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
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,3S,4S)-3,4-dibenzoyloxy-1-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxypentan-2-yl] benzoate
CID 124917504
[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
[5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-triformyloxypentyl] formate
CID 10254919
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3R,4S,5S)-5-[3-acetyl-5-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4,5-tetraacetyloxypentyl] acetate
CID 23634934

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-2,3,4-triacetyloxy-5-(7,8-dimethyl-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)pentyl] acetate?
The IUPAC name of [(2R,3S,4S)-2,3,4-triacetyloxy-5-(7,8-dimethyl-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)pentyl] acetate (CID 11249741) is [(2R,3S,4S)-2,3,4-triacetyloxy-5-(7,8-dimethyl-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)pentyl] acetate.
What is the SMILES notation for [(2R,3S,4S)-2,3,4-triacetyloxy-5-(7,8-dimethyl-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)pentyl] acetate?
The canonical SMILES for [(2R,3S,4S)-2,3,4-triacetyloxy-5-(7,8-dimethyl-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)pentyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2cc2cc(C)c(C)cc21)OC(C)=O.
What is the InChIKey of [(2R,3S,4S)-2,3,4-triacetyloxy-5-(7,8-dimethyl-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)pentyl] acetate?
The InChIKey is OYOLNUGKPCHUAB-ZRBLBEILSA-N. The full InChI is InChI=1S/C26H29N3O10/c1-12-7-18-9-19-24(27-26(35)28-25(19)34)29(20(18)8-13(12)2)10-21(37-15(4)31)23(39-17(6)33)22(38-16(5)32)11-36-14(3)30/h7-9,21-23H,10-11H2,1-6H3,(H,28,34,35)/t21-,22+,23-/m0/s1.
What are the key properties of [(2R,3S,4S)-2,3,4-triacetyloxy-5-(7,8-dimethyl-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)pentyl] acetate?
[(2R,3S,4S)-2,3,4-triacetyloxy-5-(7,8-dimethyl-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)pentyl] acetate has a molecular weight of 543.53 g/mol, XLogP of 1.16, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-2,3,4-triacetyloxy-5-(7,8-dimethyl-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)pentyl] acetate is sourced from PubChem (CID 11249741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).