(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate

C22H19N3O5 — CID 8820337

IUPAC(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OCc3nnc(C)o3)c3ccccc3n2)cc1OC
InChIInChI=1S/C22H19N3O5/c1-13-24-25-21(30-13)12-29-22(26)16-11-18(23-17-7-5-4-6-15(16)17)14-8-9-19(27-2)20(10-14)28-3/h4-11H,12H2,1-3H3
InChIKeyNYCHTYITJHSGPE-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.97
Rot. Bonds6

About (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate

(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate (PubChem CID 8820337) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
PubChem CID8820337
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OCc3nnc(C)o3)c3ccccc3n2)cc1OC
InChIInChI=1S/C22H19N3O5/c1-13-24-25-21(30-13)12-29-22(26)16-11-18(23-17-7-5-4-6-15(16)17)14-8-9-19(27-2)20(10-14)28-3/h4-11H,12H2,1-3H3
InChIKeyNYCHTYITJHSGPE-UHFFFAOYSA-N
XLogP3.97
TPSA96.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2,6-dichlorophenyl)methyl 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 2434662
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2647320
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 16530903
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-propan-2-ylquinoline-4-carboxylate
CID 18199717
[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 4828929
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 2458555
(2-benzamido-2-oxoethyl) 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 42968678
(2-methoxy-5-methylphenyl)methyl 2-phenylquinoline-4-carboxylate
CID 7603582
[(2R)-1-amino-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 7417732
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 2093536
benzyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2366983
[(2S)-oxolan-2-yl]methyl 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 39902956

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?
The IUPAC name of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate (CID 8820337) is (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate.
What is the SMILES notation for (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?
The canonical SMILES for (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate is COc1ccc(-c2cc(C(=O)OCc3nnc(C)o3)c3ccccc3n2)cc1OC.
What is the InChIKey of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?
The InChIKey is NYCHTYITJHSGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-13-24-25-21(30-13)12-29-22(26)16-11-18(23-17-7-5-4-6-15(16)17)14-8-9-19(27-2)20(10-14)28-3/h4-11H,12H2,1-3H3.
What are the key properties of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate has a molecular weight of 405.41 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 8820337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).