2-propyl-7-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline

C17H26BNO2 — CID 143907052

IUPAC2-propyl-7-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline
SMILESCCCN1CCc2ccc(B3OC(C)C(C)(C)O3)cc2C1
InChIInChI=1S/C17H26BNO2/c1-5-9-19-10-8-14-6-7-16(11-15(14)12-19)18-20-13(2)17(3,4)21-18/h6-7,11,13H,5,8-10,12H2,1-4H3
InChIKeyRQMLYSQEBLDBJB-UHFFFAOYSA-N
MW287.21 g/mol
LogP2.36
Rot. Bonds3

About 2-propyl-7-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline

2-propyl-7-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 143907052) has the molecular formula C17H26BNO2 and a molecular weight of 287.21 g/mol. Its IUPAC name is 2-propyl-7-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-propyl-7-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID143907052
Molecular FormulaC17H26BNO2
Molecular Weight287.21 g/mol
Exact Mass287.21
IUPAC Name2-propyl-7-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline
SMILESCCCN1CCc2ccc(B3OC(C)C(C)(C)O3)cc2C1
InChIInChI=1S/C17H26BNO2/c1-5-9-19-10-8-14-6-7-16(11-15(14)12-19)18-20-13(2)17(3,4)21-18/h6-7,11,13H,5,8-10,12H2,1-4H3
InChIKeyRQMLYSQEBLDBJB-UHFFFAOYSA-N
XLogP2.36
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.21
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-propyl-7-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline 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

7-propan-2-yl-2-propyl-3,4-dihydro-1H-isoquinoline
CID 157149924
1-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole
CID 175038850
6-methyl-2-propyl-3,4-dihydro-1H-isoquinoline
CID 89043863
1-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroisoindol-2-yl]ethyl]pyrrolidin-2-one
CID 175633849
1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
CID 151601197
2-ethenyl-1-methyl-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrrole
CID 89050639
4-[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]morpholine
CID 59017452
2-(2-fluorophenyl)-N-(2-propyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 28811074
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
6-fluoro-7-propan-2-yl-2-propyl-3,4-dihydro-1H-isoquinoline
CID 171522938
4,4,5-trimethyl-2-(6-triphenylen-2-yldibenzofuran-3-yl)-1,3,2-dioxaborolane
CID 163218476
tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 53302321

Frequently Asked Questions

What is the IUPAC name of 2-propyl-7-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-propyl-7-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline (CID 143907052) is 2-propyl-7-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-propyl-7-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-propyl-7-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline is CCCN1CCc2ccc(B3OC(C)C(C)(C)O3)cc2C1.
What is the InChIKey of 2-propyl-7-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is RQMLYSQEBLDBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO2/c1-5-9-19-10-8-14-6-7-16(11-15(14)12-19)18-20-13(2)17(3,4)21-18/h6-7,11,13H,5,8-10,12H2,1-4H3.
What are the key properties of 2-propyl-7-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline?
2-propyl-7-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 287.21 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-7-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 143907052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).