3-methoxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline

C16H20BNO3 — CID 159455215

IUPAC3-methoxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
SMILESCOc1cc2cccc(B3OC(C)(C)C(C)(C)O3)c2cn1
InChIInChI=1S/C16H20BNO3/c1-15(2)16(3,4)21-17(20-15)13-8-6-7-11-9-14(19-5)18-10-12(11)13/h6-10H,1-5H3
InChIKeyRREBAXRSBNMZFV-UHFFFAOYSA-N
MW285.15 g/mol
LogP2.54
Rot. Bonds2

About 3-methoxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline

3-methoxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline (PubChem CID 159455215) has the molecular formula C16H20BNO3 and a molecular weight of 285.15 g/mol. Its IUPAC name is 3-methoxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline.

Molecular Properties

Compound Name3-methoxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
PubChem CID159455215
Molecular FormulaC16H20BNO3
Molecular Weight285.15 g/mol
Exact Mass285.15
IUPAC Name3-methoxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
SMILESCOc1cc2cccc(B3OC(C)(C)C(C)(C)O3)c2cn1
InChIInChI=1S/C16H20BNO3/c1-15(2)16(3,4)21-17(20-15)13-8-6-7-11-9-14(19-5)18-10-12(11)13/h6-10H,1-5H3
InChIKeyRREBAXRSBNMZFV-UHFFFAOYSA-N
XLogP2.54
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.15
LogP ≤ 52.54
H-Bond Donors ≤ 50
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-methoxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The IUPAC name of 3-methoxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline (CID 159455215) is 3-methoxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline.
What is the SMILES notation for 3-methoxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The canonical SMILES for 3-methoxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline is COc1cc2cccc(B3OC(C)(C)C(C)(C)O3)c2cn1.
What is the InChIKey of 3-methoxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The InChIKey is RREBAXRSBNMZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BNO3/c1-15(2)16(3,4)21-17(20-15)13-8-6-7-11-9-14(19-5)18-10-12(11)13/h6-10H,1-5H3.
What are the key properties of 3-methoxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
3-methoxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline has a molecular weight of 285.15 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline is sourced from PubChem (CID 159455215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).