2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline

C16H24BNO2 — CID 53421472

IUPAC2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline
SMILESCN1CCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1
InChIInChI=1S/C16H24BNO2/c1-15(2)16(3,4)20-17(19-15)14-7-6-12-8-9-18(5)11-13(12)10-14/h6-7,10H,8-9,11H2,1-5H3
InChIKeyBMMOBACHKWUQPZ-UHFFFAOYSA-N
MW273.18 g/mol
LogP1.97
Rot. Bonds1

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

2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 53421472) has the molecular formula C16H24BNO2 and a molecular weight of 273.18 g/mol. Its IUPAC name is 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID53421472
Molecular FormulaC16H24BNO2
Molecular Weight273.18 g/mol
Exact Mass273.19
IUPAC Name2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline
SMILESCN1CCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1
InChIInChI=1S/C16H24BNO2/c1-15(2)16(3,4)20-17(19-15)14-7-6-12-8-9-18(5)11-13(12)10-14/h6-7,10H,8-9,11H2,1-5H3
InChIKeyBMMOBACHKWUQPZ-UHFFFAOYSA-N
XLogP1.97
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.18
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline (CID 53421472) is 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline is CN1CCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1.
What is the InChIKey of 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is BMMOBACHKWUQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BNO2/c1-15(2)16(3,4)20-17(19-15)14-7-6-12-8-9-18(5)11-13(12)10-14/h6-7,10H,8-9,11H2,1-5H3.
What are the key properties of 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline?
2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 273.18 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 53421472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).