[(2R,3S,5R)-5-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

C27H25N3O5 — CID 11340396

IUPAC[(2R,3S,5R)-5-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2O[C@@H](c3nc4ncccc4[nH]3)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H25N3O5/c1-16-5-9-18(10-6-16)26(31)33-15-23-21(35-27(32)19-11-7-17(2)8-12-19)14-22(34-23)25-29-20-4-3-13-28-24(20)30-25/h3-13,21-23H,14-15H2,1-2H3,(H,28,29,30)/t21-,22+,23+/m0/s1
InChIKeyWJPAAYNKOHMWEB-YTFSRNRJSA-N
MW471.51 g/mol
LogP4.49
Rot. Bonds6

About [(2R,3S,5R)-5-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

[(2R,3S,5R)-5-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 11340396) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
PubChem CID11340396
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name[(2R,3S,5R)-5-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2O[C@@H](c3nc4ncccc4[nH]3)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H25N3O5/c1-16-5-9-18(10-6-16)26(31)33-15-23-21(35-27(32)19-11-7-17(2)8-12-19)14-22(34-23)25-29-20-4-3-13-28-24(20)30-25/h3-13,21-23H,14-15H2,1-2H3,(H,28,29,30)/t21-,22+,23+/m0/s1
InChIKeyWJPAAYNKOHMWEB-YTFSRNRJSA-N
XLogP4.49
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3S,5R)-5-(1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 54757670
[(2R,3S,5R)-5-(4-fluorophenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11247871
[(2R,3S,5S)-5-(4-methoxyphenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11431092
[(2R,3S,5R)-5-(6-chloro-1H-indol-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 54757671
[(2R,3S,5R)-5-(3-bromophenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11720386
[(2R,3S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 12907234
[(3R,5S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 142409120
[(2R,3S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 90969634
[(2S,3R)-5-methoxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 10992623
[(2R,3S,5S)-5-(5-bromothiophen-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 24879798
[(2R,3S,5S)-5-(2,6-dichloropurin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 22839121
[(2R,3S,5R)-5-carbamothioyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3S,5R)-5-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (CID 11340396) is [(2R,3S,5R)-5-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3S,5R)-5-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3S,5R)-5-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@H]2O[C@@H](c3nc4ncccc4[nH]3)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R,3S,5R)-5-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is WJPAAYNKOHMWEB-YTFSRNRJSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-16-5-9-18(10-6-16)26(31)33-15-23-21(35-27(32)19-11-7-17(2)8-12-19)14-22(34-23)25-29-20-4-3-13-28-24(20)30-25/h3-13,21-23H,14-15H2,1-2H3,(H,28,29,30)/t21-,22+,23+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
[(2R,3S,5R)-5-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 471.51 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 11340396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).