[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C24H26N4O5 — CID 55541423

IUPAC[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCC(=O)N1CCN(C(=O)C(C)OC(=O)c2cc(-c3ccc(C)cc3)nc3onc(C)c23)CC1
InChIInChI=1S/C24H26N4O5/c1-14-5-7-18(8-6-14)20-13-19(21-15(2)26-33-22(21)25-20)24(31)32-16(3)23(30)28-11-9-27(10-12-28)17(4)29/h5-8,13,16H,9-12H2,1-4H3
InChIKeyUZMVIHGYNMABOA-UHFFFAOYSA-N
MW450.50 g/mol
LogP2.74
Rot. Bonds4

About [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 55541423) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
PubChem CID55541423
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCC(=O)N1CCN(C(=O)C(C)OC(=O)c2cc(-c3ccc(C)cc3)nc3onc(C)c23)CC1
InChIInChI=1S/C24H26N4O5/c1-14-5-7-18(8-6-14)20-13-19(21-15(2)26-33-22(21)25-20)24(31)32-16(3)23(30)28-11-9-27(10-12-28)17(4)29/h5-8,13,16H,9-12H2,1-4H3
InChIKeyUZMVIHGYNMABOA-UHFFFAOYSA-N
XLogP2.74
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 43051191
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55484636
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55508427
[3-(1-aminoethyl)piperidin-1-yl]-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 119593321
[4-(3-hydroxyphenyl)piperazin-1-yl]-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 112810061
(4-aminopiperidin-1-yl)-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone;hydrochloride
CID 119373432
methyl 6-(4-chlorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 9120689
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46682224
N-[(2R)-1-amino-1-oxopropan-2-yl]-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 95584725
[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46682163
[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55485086
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 24606714

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 55541423) is [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is CC(=O)N1CCN(C(=O)C(C)OC(=O)c2cc(-c3ccc(C)cc3)nc3onc(C)c23)CC1.
What is the InChIKey of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is UZMVIHGYNMABOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-14-5-7-18(8-6-14)20-13-19(21-15(2)26-33-22(21)25-20)24(31)32-16(3)23(30)28-11-9-27(10-12-28)17(4)29/h5-8,13,16H,9-12H2,1-4H3.
What are the key properties of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 450.50 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 55541423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).