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

C17H20BNO4 — CID 170592394

IUPACmethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-5-carboxylate
SMILESCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc2cnccc12
InChIInChI=1S/C17H20BNO4/c1-16(2)17(3,4)23-18(22-16)12-8-11-10-19-7-6-13(11)14(9-12)15(20)21-5/h6-10H,1-5H3
InChIKeyZPSPZVFZHLBDPH-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-5-carboxylate

methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-5-carboxylate (PubChem CID 170592394) 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-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-5-carboxylate
PubChem CID170592394
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-5-carboxylate
SMILESCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc2cnccc12
InChIInChI=1S/C17H20BNO4/c1-16(2)17(3,4)23-18(22-16)12-8-11-10-19-7-6-13(11)14(9-12)15(20)21-5/h6-10H,1-5H3
InChIKeyZPSPZVFZHLBDPH-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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Related Compounds

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-naphthyridine
CID 175653952
ethane;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 91551457
methyl 2-[ethyl(methyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
CID 99771145
methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 53217133
methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22171502
methyl 5-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
CID 170906261
methyl 2-(methylaminomethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 140797231
methyl 2-(2-methylimidazol-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 172644151
methyl 1-methyl-2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
CID 59353345
methyl 2-amino-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
CID 11428145
methyl 2-(propan-2-ylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 24822968
methyl 6-fluoroisoquinoline-8-carboxylate
CID 122163275

Frequently Asked Questions

What is the IUPAC name of methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-5-carboxylate?
The IUPAC name of methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-5-carboxylate (CID 170592394) is methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-5-carboxylate.
What is the SMILES notation for methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-5-carboxylate?
The canonical SMILES for methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-5-carboxylate is COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc2cnccc12.
What is the InChIKey of methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-5-carboxylate?
The InChIKey is ZPSPZVFZHLBDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BNO4/c1-16(2)17(3,4)23-18(22-16)12-8-11-10-19-7-6-13(11)14(9-12)15(20)21-5/h6-10H,1-5H3.
What are the key properties of methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-5-carboxylate?
methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-5-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-5-carboxylate is sourced from PubChem (CID 170592394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).