[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(5-oxo-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)pentyl] acetate

C24H26N4O11 — CID 135542714

IUPAC[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(5-oxo-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)pentyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)c1nnc2[nH]c(=O)c3ccccc3n12
InChIInChI=1S/C24H26N4O11/c1-11(29)35-10-18(36-12(2)30)19(37-13(3)31)20(38-14(4)32)21(39-15(5)33)22-26-27-24-25-23(34)16-8-6-7-9-17(16)28(22)24/h6-9,18-21H,10H2,1-5H3,(H,25,27,34)/t18-,19+,20+,21-/m1/s1
InChIKeyBPGQTOGOEDZDMC-IVAOSVALSA-N
MW546.49 g/mol
LogP0.53
Rot. Bonds10

About [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(5-oxo-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)pentyl] acetate

[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(5-oxo-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)pentyl] acetate (PubChem CID 135542714) has the molecular formula C24H26N4O11 and a molecular weight of 546.49 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(5-oxo-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)pentyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(5-oxo-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)pentyl] acetate
PubChem CID135542714
Molecular FormulaC24H26N4O11
Molecular Weight546.49 g/mol
Exact Mass546.16
IUPAC Name[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(5-oxo-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)pentyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)c1nnc2[nH]c(=O)c3ccccc3n12
InChIInChI=1S/C24H26N4O11/c1-11(29)35-10-18(36-12(2)30)19(37-13(3)31)20(38-14(4)32)21(39-15(5)33)22-26-27-24-25-23(34)16-8-6-7-9-17(16)28(22)24/h6-9,18-21H,10H2,1-5H3,(H,25,27,34)/t18-,19+,20+,21-/m1/s1
InChIKeyBPGQTOGOEDZDMC-IVAOSVALSA-N
XLogP0.53
TPSA194.55 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.49
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)pentyl] acetate
CID 10579899
[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-5-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)pentyl] acetate
CID 10579900
[(2S,3R,4S)-2,3,4-triacetyloxy-5,5-bis(1H-indol-3-yl)pentyl] acetate
CID 101426216
[(5E)-2,3,4-triacetyloxy-5-[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]pentyl] acetate
CID 135485009
[(2R,3S,4S)-2,3,4-triacetyloxy-4-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)butyl] acetate
CID 10602969
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-5-(1H-1,2,4-triazol-5-yl)pentyl] acetate
CID 11407737
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3R,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate
CID 7784701
[(5E,6Z)-2,3,4-triacetyloxy-5,6-bis[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]hexyl] acetate
CID 135505154
[2,3,4-triacetyloxy-5,6-bis[(4-oxo-3H-quinazolin-2-yl)hydrazinylidene]hexyl] acetate
CID 135416120
[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703
[(2R,3S,4R)-2,3,4-triacetyloxy-4-[3-(2-bromophenyl)-2-sulfanylidene-1H-imidazol-5-yl]butyl] acetate
CID 100935624

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(5-oxo-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)pentyl] acetate?
The IUPAC name of [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(5-oxo-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)pentyl] acetate (CID 135542714) is [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(5-oxo-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)pentyl] acetate.
What is the SMILES notation for [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(5-oxo-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)pentyl] acetate?
The canonical SMILES for [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(5-oxo-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)pentyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)c1nnc2[nH]c(=O)c3ccccc3n12.
What is the InChIKey of [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(5-oxo-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)pentyl] acetate?
The InChIKey is BPGQTOGOEDZDMC-IVAOSVALSA-N. The full InChI is InChI=1S/C24H26N4O11/c1-11(29)35-10-18(36-12(2)30)19(37-13(3)31)20(38-14(4)32)21(39-15(5)33)22-26-27-24-25-23(34)16-8-6-7-9-17(16)28(22)24/h6-9,18-21H,10H2,1-5H3,(H,25,27,34)/t18-,19+,20+,21-/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(5-oxo-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)pentyl] acetate?
[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(5-oxo-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)pentyl] acetate has a molecular weight of 546.49 g/mol, XLogP of 0.53, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(5-oxo-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)pentyl] acetate is sourced from PubChem (CID 135542714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).