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

C16H20BNO3 — CID 171096178

IUPAC1-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
SMILESCOc1nccc2c(B3OC(C)(C)C(C)(C)O3)cccc12
InChIInChI=1S/C16H20BNO3/c1-15(2)16(3,4)21-17(20-15)13-8-6-7-12-11(13)9-10-18-14(12)19-5/h6-10H,1-5H3
InChIKeyPQEFOLROHXLDKJ-UHFFFAOYSA-N
MW285.15 g/mol
LogP2.54
Rot. Bonds2

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

1-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline (PubChem CID 171096178) has the molecular formula C16H20BNO3 and a molecular weight of 285.15 g/mol. Its IUPAC name is 1-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline.

Molecular Properties

Compound Name1-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
PubChem CID171096178
Molecular FormulaC16H20BNO3
Molecular Weight285.15 g/mol
Exact Mass285.15
IUPAC Name1-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
SMILESCOc1nccc2c(B3OC(C)(C)C(C)(C)O3)cccc12
InChIInChI=1S/C16H20BNO3/c1-15(2)16(3,4)21-17(20-15)13-8-6-7-12-11(13)9-10-18-14(12)19-5/h6-10H,1-5H3
InChIKeyPQEFOLROHXLDKJ-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'}

Analyze 1-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methoxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 159455215
[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-trimethylsilane
CID 167737077
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-c]pyridine
CID 168785088
1-methoxyisoquinoline-5-carboxylic acid
CID 82569725
1-ethoxy-6-methoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 140728319
2-(3-amino-2-methoxyphenyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-ol
CID 174199606
2-(2-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 91800309
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furo[2,3-b]pyridine
CID 119008928
methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate
CID 22171326
5-methoxy-1,6-naphthyridine
CID 67055577
2-[4-(fluoromethyl)phenoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 174098357
pentafluoro-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]-λ6-sulfane
CID 169108247

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The IUPAC name of 1-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline (CID 171096178) is 1-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline.
What is the SMILES notation for 1-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The canonical SMILES for 1-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline is COc1nccc2c(B3OC(C)(C)C(C)(C)O3)cccc12.
What is the InChIKey of 1-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The InChIKey is PQEFOLROHXLDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BNO3/c1-15(2)16(3,4)21-17(20-15)13-8-6-7-12-11(13)9-10-18-14(12)19-5/h6-10H,1-5H3.
What are the key properties of 1-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
1-methoxy-5-(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 1-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline is sourced from PubChem (CID 171096178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).