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

C17H20BNO4 — CID 58302309

IUPACmethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2cn1
InChIInChI=1S/C17H20BNO4/c1-16(2)17(3,4)23-18(22-16)13-7-6-11-9-14(15(20)21-5)19-10-12(11)8-13/h6-10H,1-5H3
InChIKeyKKIRECHRSHWLGO-UHFFFAOYSA-N
MW313.16 g/mol
LogP2.32
Rot. Bonds2

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

methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate (PubChem CID 58302309) has the molecular formula C17H20BNO4 and a molecular weight of 313.16 g/mol. Its IUPAC name is methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate
PubChem CID58302309
Molecular FormulaC17H20BNO4
Molecular Weight313.16 g/mol
Exact Mass313.15
IUPAC Namemethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2cn1
InChIInChI=1S/C17H20BNO4/c1-16(2)17(3,4)23-18(22-16)13-7-6-11-9-14(15(20)21-5)19-10-12(11)8-13/h6-10H,1-5H3
InChIKeyKKIRECHRSHWLGO-UHFFFAOYSA-N
XLogP2.32
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate?
The IUPAC name of methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate (CID 58302309) is methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate is COC(=O)c1cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2cn1.
What is the InChIKey of methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate?
The InChIKey is KKIRECHRSHWLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BNO4/c1-16(2)17(3,4)23-18(22-16)13-7-6-11-9-14(15(20)21-5)19-10-12(11)8-13/h6-10H,1-5H3.
What are the key properties of methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate?
methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate has a molecular weight of 313.16 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carboxylate is sourced from PubChem (CID 58302309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).