methyl 4-methyl-2-[[4-(1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]quinoline-3-carboxylate

C22H17N3O5 — CID 8925535

IUPACmethyl 4-methyl-2-[[4-(1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]quinoline-3-carboxylate
SMILESCOC(=O)c1c(COC(=O)c2ccc(-c3nnco3)cc2)nc2ccccc2c1C
InChIInChI=1S/C22H17N3O5/c1-13-16-5-3-4-6-17(16)24-18(19(13)22(27)28-2)11-29-21(26)15-9-7-14(8-10-15)20-25-23-12-30-20/h3-10,12H,11H2,1-2H3
InChIKeyTVPNCVKFSMMNBY-UHFFFAOYSA-N
MW403.39 g/mol
LogP3.74
Rot. Bonds5

About methyl 4-methyl-2-[[4-(1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]quinoline-3-carboxylate

methyl 4-methyl-2-[[4-(1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]quinoline-3-carboxylate (PubChem CID 8925535) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is methyl 4-methyl-2-[[4-(1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[[4-(1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]quinoline-3-carboxylate
PubChem CID8925535
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Namemethyl 4-methyl-2-[[4-(1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]quinoline-3-carboxylate
SMILESCOC(=O)c1c(COC(=O)c2ccc(-c3nnco3)cc2)nc2ccccc2c1C
InChIInChI=1S/C22H17N3O5/c1-13-16-5-3-4-6-17(16)24-18(19(13)22(27)28-2)11-29-21(26)15-9-7-14(8-10-15)20-25-23-12-30-20/h3-10,12H,11H2,1-2H3
InChIKeyTVPNCVKFSMMNBY-UHFFFAOYSA-N
XLogP3.74
TPSA104.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-methyl-2-[[4-(1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]quinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-methyl-2-[[4-(pyrazol-1-ylmethyl)benzoyl]oxymethyl]quinoline-3-carboxylate
CID 24604370
ethyl 2-[(4-formylbenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate
CID 4853451
methyl 2-[(2-fluorobenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate
CID 8603013
methyl 2-[(4-cyanobenzoyl)oxymethyl]-4-phenylquinoline-3-carboxylate
CID 18293252
methyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 9128687
methyl 2-[[2-(2-methoxyphenyl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 18225715
methyl 2-[(6-methylpyridine-3-carbonyl)oxymethyl]-4-phenylquinoline-3-carboxylate
CID 46538622
methyl 2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 27723947
benzyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144423
(3-methoxycarbonyl-4-methylquinolin-2-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 27717310
methyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 8520649
[(E)-but-2-enyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 55563291

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[[4-(1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]quinoline-3-carboxylate?
The IUPAC name of methyl 4-methyl-2-[[4-(1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]quinoline-3-carboxylate (CID 8925535) is methyl 4-methyl-2-[[4-(1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-[[4-(1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]quinoline-3-carboxylate?
The canonical SMILES for methyl 4-methyl-2-[[4-(1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]quinoline-3-carboxylate is COC(=O)c1c(COC(=O)c2ccc(-c3nnco3)cc2)nc2ccccc2c1C.
What is the InChIKey of methyl 4-methyl-2-[[4-(1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]quinoline-3-carboxylate?
The InChIKey is TVPNCVKFSMMNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5/c1-13-16-5-3-4-6-17(16)24-18(19(13)22(27)28-2)11-29-21(26)15-9-7-14(8-10-15)20-25-23-12-30-20/h3-10,12H,11H2,1-2H3.
What are the key properties of methyl 4-methyl-2-[[4-(1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]quinoline-3-carboxylate?
methyl 4-methyl-2-[[4-(1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]quinoline-3-carboxylate has a molecular weight of 403.39 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[[4-(1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]quinoline-3-carboxylate is sourced from PubChem (CID 8925535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).