methyl 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxylate

C18H18N4O3 — CID 168974236

IUPACmethyl 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(Nc2nccc3ccc(-c4noc(C)n4)cc23)C1
InChIInChI=1S/C18H18N4O3/c1-10-20-16(22-25-10)12-4-3-11-5-6-19-17(15(11)9-12)21-14-7-13(8-14)18(23)24-2/h3-6,9,13-14H,7-8H2,1-2H3,(H,19,21)
InChIKeyAKKMGGOXGQUUEM-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.96
Rot. Bonds4

About methyl 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxylate

methyl 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxylate (PubChem CID 168974236) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is methyl 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxylate
PubChem CID168974236
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Namemethyl 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(Nc2nccc3ccc(-c4noc(C)n4)cc23)C1
InChIInChI=1S/C18H18N4O3/c1-10-20-16(22-25-10)12-4-3-11-5-6-19-17(15(11)9-12)21-14-7-13(8-14)18(23)24-2/h3-6,9,13-14H,7-8H2,1-2H3,(H,19,21)
InChIKeyAKKMGGOXGQUUEM-UHFFFAOYSA-N
XLogP2.96
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-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

3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(1-methyl-5-pentylpyrazol-3-yl)cyclobutane-1-carboxamide
CID 168974178
formic acid;N-[4-methyl-5-(2-methylpropyl)thiophen-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxamide
CID 168974227
(2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoic acid
CID 171559970
[(3S)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 168974589
N-(5-cyclopropyl-1,2-oxazol-3-yl)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]prop-2-enamide
CID 168974662
ethyl 2-methyl-4-[3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoylamino]imidazole-1-carboxylate
CID 168974254
ethyl 6-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]-5-oxo-7,8-dihydro-1,6-naphthyridine-3-carboxylate
CID 170959389
ethyl 2-methyl-6-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]-5-oxo-7,8-dihydro-1,6-naphthyridine-3-carboxylate
CID 170959495
3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-(4-propoxy-1H-benzimidazol-2-yl)prop-2-enamide
CID 171559897
(Z)-2-hydroxy-N-[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]prop-2-enamide
CID 168974524
tert-butyl 3-methyl-2-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]imidazo[4,5-b]pyridine-6-carboxylate
CID 170959403
7-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 170959440

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxylate (CID 168974236) is methyl 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxylate is COC(=O)C1CC(Nc2nccc3ccc(-c4noc(C)n4)cc23)C1.
What is the InChIKey of methyl 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxylate?
The InChIKey is AKKMGGOXGQUUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-10-20-16(22-25-10)12-4-3-11-5-6-19-17(15(11)9-12)21-14-7-13(8-14)18(23)24-2/h3-6,9,13-14H,7-8H2,1-2H3,(H,19,21).
What are the key properties of methyl 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxylate?
methyl 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxylate has a molecular weight of 338.37 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]cyclobutane-1-carboxylate is sourced from PubChem (CID 168974236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).