1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloroquinoline-6-carboxylate

C18H18ClN3O3 — CID 55999052

IUPAC1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloroquinoline-6-carboxylate
SMILESCC(OC(=O)c1ccc2nc(Cl)ccc2c1)c1nc(C(C)(C)C)no1
InChIInChI=1S/C18H18ClN3O3/c1-10(15-21-17(22-25-15)18(2,3)4)24-16(23)12-5-7-13-11(9-12)6-8-14(19)20-13/h5-10H,1-4H3
InChIKeyPXCKWGSUDVMYKU-UHFFFAOYSA-N
MW359.81 g/mol
LogP4.49
Rot. Bonds3

About 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloroquinoline-6-carboxylate

1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloroquinoline-6-carboxylate (PubChem CID 55999052) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloroquinoline-6-carboxylate.

Molecular Properties

Compound Name1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloroquinoline-6-carboxylate
PubChem CID55999052
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloroquinoline-6-carboxylate
SMILESCC(OC(=O)c1ccc2nc(Cl)ccc2c1)c1nc(C(C)(C)C)no1
InChIInChI=1S/C18H18ClN3O3/c1-10(15-21-17(22-25-15)18(2,3)4)24-16(23)12-5-7-13-11(9-12)6-8-14(19)20-13/h5-10H,1-4H3
InChIKeyPXCKWGSUDVMYKU-UHFFFAOYSA-N
XLogP4.49
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloroquinoline-6-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

[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 3,4-dimethoxybenzoate
CID 31437668
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-(trifluoromethyl)benzoate
CID 55544853
(1-amino-1-oxopropan-2-yl) 2-chloroquinoline-6-carboxylate
CID 55998643
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-prop-2-enoxybenzoate
CID 55569608
[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 31531796
[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 51932454
[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 5-methylpyrazine-2-carboxylate
CID 31437481
[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 2-methylfuran-3-carboxylate
CID 31531901
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-methylpropanoate
CID 55553227
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
CID 55730337
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 3-(benzylsulfamoyl)-4-methylbenzoate
CID 55554140
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-(4-chlorophenoxy)acetate
CID 55545119

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloroquinoline-6-carboxylate?
The IUPAC name of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloroquinoline-6-carboxylate (CID 55999052) is 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloroquinoline-6-carboxylate.
What is the SMILES notation for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloroquinoline-6-carboxylate?
The canonical SMILES for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloroquinoline-6-carboxylate is CC(OC(=O)c1ccc2nc(Cl)ccc2c1)c1nc(C(C)(C)C)no1.
What is the InChIKey of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloroquinoline-6-carboxylate?
The InChIKey is PXCKWGSUDVMYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c1-10(15-21-17(22-25-15)18(2,3)4)24-16(23)12-5-7-13-11(9-12)6-8-14(19)20-13/h5-10H,1-4H3.
What are the key properties of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloroquinoline-6-carboxylate?
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloroquinoline-6-carboxylate has a molecular weight of 359.81 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloroquinoline-6-carboxylate is sourced from PubChem (CID 55999052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).