2-[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethanamine

C23H28N4O — CID 46846929

IUPAC2-[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethanamine
SMILESCc1cc(-c2noc(-c3cncc4c3CCC(C)(C)C4)n2)cc(C)c1CCN
InChIInChI=1S/C23H28N4O/c1-14-9-16(10-15(2)18(14)6-8-24)21-26-22(28-27-21)20-13-25-12-17-11-23(3,4)7-5-19(17)20/h9-10,12-13H,5-8,11,24H2,1-4H3
InChIKeyOCHKVCSULAUYPC-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.43
Rot. Bonds4

About 2-[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethanamine

2-[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethanamine (PubChem CID 46846929) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethanamine.

Molecular Properties

Compound Name2-[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethanamine
PubChem CID46846929
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name2-[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethanamine
SMILESCc1cc(-c2noc(-c3cncc4c3CCC(C)(C)C4)n2)cc(C)c1CCN
InChIInChI=1S/C23H28N4O/c1-14-9-16(10-15(2)18(14)6-8-24)21-26-22(28-27-21)20-13-25-12-17-11-23(3,4)7-5-19(17)20/h9-10,12-13H,5-8,11,24H2,1-4H3
InChIKeyOCHKVCSULAUYPC-UHFFFAOYSA-N
XLogP4.43
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethanamine with MolForge

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Related Compounds

3-[6-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-3,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propane-1,2-diol
CID 58502502
3-[4-(2-iodoethyl)-3,5-dimethylphenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole
CID 67416932
3-[[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid
CID 46846926
1-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]-5,5-dimethylhexan-3-one
CID 70867067
4-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one
CID 91431191
2-[4-[5-(6,6-dimethyl-5,7-dihydro-4H-1,2-benzoxazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde
CID 58559139
ethyl 3-[2-[4-[5-(6,6-dimethyl-5,7-dihydro-4H-1,2-benzoxazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethylamino]propanoate
CID 67419317
2-[4-[3-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-3-methylphenyl]ethanamine
CID 58559227
2-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]ethanamine
CID 58559097
N-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]-2-hydroxyacetamide
CID 67415572
1-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]pyrazole-4-carboxylic acid
CID 53386359
2-[4-[5-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde
CID 58559090

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethanamine?
The IUPAC name of 2-[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethanamine (CID 46846929) is 2-[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethanamine.
What is the SMILES notation for 2-[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethanamine?
The canonical SMILES for 2-[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethanamine is Cc1cc(-c2noc(-c3cncc4c3CCC(C)(C)C4)n2)cc(C)c1CCN.
What is the InChIKey of 2-[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethanamine?
The InChIKey is OCHKVCSULAUYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O/c1-14-9-16(10-15(2)18(14)6-8-24)21-26-22(28-27-21)20-13-25-12-17-11-23(3,4)7-5-19(17)20/h9-10,12-13H,5-8,11,24H2,1-4H3.
What are the key properties of 2-[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethanamine?
2-[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethanamine has a molecular weight of 376.50 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]ethanamine is sourced from PubChem (CID 46846929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).