methyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylate

C18H23N3O3 — CID 47056603

IUPACmethyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylate
SMILESCOC(=O)c1cccc2c1CCCN2Cc1noc(C(C)(C)C)n1
InChIInChI=1S/C18H23N3O3/c1-18(2,3)17-19-15(20-24-17)11-21-10-6-8-12-13(16(22)23-4)7-5-9-14(12)21/h5,7,9H,6,8,10-11H2,1-4H3
InChIKeyZTLGJHUULFXWKR-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.11
Rot. Bonds3

About methyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylate

methyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylate (PubChem CID 47056603) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is methyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylate
PubChem CID47056603
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Namemethyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylate
SMILESCOC(=O)c1cccc2c1CCCN2Cc1noc(C(C)(C)C)n1
InChIInChI=1S/C18H23N3O3/c1-18(2,3)17-19-15(20-24-17)11-21-10-6-8-12-13(16(22)23-4)7-5-9-14(12)21/h5,7,9H,6,8,10-11H2,1-4H3
InChIKeyZTLGJHUULFXWKR-UHFFFAOYSA-N
XLogP3.11
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylate?
The IUPAC name of methyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylate (CID 47056603) is methyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylate.
What is the SMILES notation for methyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylate?
The canonical SMILES for methyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylate is COC(=O)c1cccc2c1CCCN2Cc1noc(C(C)(C)C)n1.
What is the InChIKey of methyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylate?
The InChIKey is ZTLGJHUULFXWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-18(2,3)17-19-15(20-24-17)11-21-10-6-8-12-13(16(22)23-4)7-5-9-14(12)21/h5,7,9H,6,8,10-11H2,1-4H3.
What are the key properties of methyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylate?
methyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylate is sourced from PubChem (CID 47056603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).