methyl 4-[3-[(4-quinolin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoate

C24H23N5O3 — CID 146279337

IUPACmethyl 4-[3-[(4-quinolin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(CN3CCN(c4ccnc5ccccc45)CC3)no2)cc1
InChIInChI=1S/C24H23N5O3/c1-31-24(30)18-8-6-17(7-9-18)23-26-22(27-32-23)16-28-12-14-29(15-13-28)21-10-11-25-20-5-3-2-4-19(20)21/h2-11H,12-16H2,1H3
InChIKeyRJMSHBHOSORGBS-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.39
Rot. Bonds5

About methyl 4-[3-[(4-quinolin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoate

methyl 4-[3-[(4-quinolin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoate (PubChem CID 146279337) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is methyl 4-[3-[(4-quinolin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(4-quinolin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoate
PubChem CID146279337
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Namemethyl 4-[3-[(4-quinolin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(CN3CCN(c4ccnc5ccccc45)CC3)no2)cc1
InChIInChI=1S/C24H23N5O3/c1-31-24(30)18-8-6-17(7-9-18)23-26-22(27-32-23)16-28-12-14-29(15-13-28)21-10-11-25-20-5-3-2-4-19(20)21/h2-11H,12-16H2,1H3
InChIKeyRJMSHBHOSORGBS-UHFFFAOYSA-N
XLogP3.39
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[3-[(4-quinolin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoate with MolForge

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Related Compounds

N-[4-[3-[(4-quinolin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]acetamide
CID 146279309
4-[3-[(4-quinolin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 146289060
[4-[3-[(4-quinolin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]methanol
CID 146279331
methyl 3-[[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate
CID 3801354
5-(3-methylphenyl)-3-[[4-(7-pyridin-3-ylquinolin-4-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 146279308
3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-5-pyridin-3-yl-1,2,4-oxadiazole
CID 146279340
1-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one
CID 42691863
methyl 4-(3-butyl-1,2,4-oxadiazol-5-yl)benzoate
CID 59913410
3-[[4-(6-bromoquinolin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 133342756
methyl 4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzoate
CID 42291245
(4-methylphenyl)-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 146061253
1-morpholin-4-yl-2-(4-quinolin-4-ylpiperazin-1-yl)ethanone
CID 75370496

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4-quinolin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoate?
The IUPAC name of methyl 4-[3-[(4-quinolin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoate (CID 146279337) is methyl 4-[3-[(4-quinolin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[(4-quinolin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[3-[(4-quinolin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoate is COC(=O)c1ccc(-c2nc(CN3CCN(c4ccnc5ccccc45)CC3)no2)cc1.
What is the InChIKey of methyl 4-[3-[(4-quinolin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoate?
The InChIKey is RJMSHBHOSORGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-31-24(30)18-8-6-17(7-9-18)23-26-22(27-32-23)16-28-12-14-29(15-13-28)21-10-11-25-20-5-3-2-4-19(20)21/h2-11H,12-16H2,1H3.
What are the key properties of methyl 4-[3-[(4-quinolin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoate?
methyl 4-[3-[(4-quinolin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoate has a molecular weight of 429.48 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(4-quinolin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]benzoate is sourced from PubChem (CID 146279337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).