(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)borinic acid

C16H26BNO3 — CID 91828015

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)borinic acid
SMILESCN1CCc2cc(B(O)OC(C)(C)C(C)(C)O)ccc2C1
InChIInChI=1S/C16H26BNO3/c1-15(2,19)16(3,4)21-17(20)14-7-6-13-11-18(5)9-8-12(13)10-14/h6-7,10,19-20H,8-9,11H2,1-5H3
InChIKeyHHOKFZDJKARDHW-UHFFFAOYSA-N
MW291.20 g/mol
LogP0.93
Rot. Bonds4

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)borinic acid (PubChem CID 91828015) has the molecular formula C16H26BNO3 and a molecular weight of 291.20 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)borinic acid
PubChem CID91828015
Molecular FormulaC16H26BNO3
Molecular Weight291.20 g/mol
Exact Mass291.20
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)borinic acid
SMILESCN1CCc2cc(B(O)OC(C)(C)C(C)(C)O)ccc2C1
InChIInChI=1S/C16H26BNO3/c1-15(2,19)16(3,4)21-17(20)14-7-6-13-11-18(5)9-8-12(13)10-14/h6-7,10,19-20H,8-9,11H2,1-5H3
InChIKeyHHOKFZDJKARDHW-UHFFFAOYSA-N
XLogP0.93
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.20
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)borinic acid (CID 91828015) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)borinic acid is CN1CCc2cc(B(O)OC(C)(C)C(C)(C)O)ccc2C1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)borinic acid?
The InChIKey is HHOKFZDJKARDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BNO3/c1-15(2,19)16(3,4)21-17(20)14-7-6-13-11-18(5)9-8-12(13)10-14/h6-7,10,19-20H,8-9,11H2,1-5H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)borinic acid has a molecular weight of 291.20 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)borinic acid is sourced from PubChem (CID 91828015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).