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

C19H22BN3O2 — CID 148621682

IUPAC3-(4-methylimidazol-1-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
SMILESCc1cn(-c2cc3cccc(B4OC(C)(C)C(C)(C)O4)c3cn2)cn1
InChIInChI=1S/C19H22BN3O2/c1-13-11-23(12-22-13)17-9-14-7-6-8-16(15(14)10-21-17)20-24-18(2,3)19(4,5)25-20/h6-12H,1-5H3
InChIKeyNGJWQJUFQFTZJA-UHFFFAOYSA-N
MW335.22 g/mol
LogP3.03
Rot. Bonds2

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

3-(4-methylimidazol-1-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline (PubChem CID 148621682) has the molecular formula C19H22BN3O2 and a molecular weight of 335.22 g/mol. Its IUPAC name is 3-(4-methylimidazol-1-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline.

Molecular Properties

Compound Name3-(4-methylimidazol-1-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
PubChem CID148621682
Molecular FormulaC19H22BN3O2
Molecular Weight335.22 g/mol
Exact Mass335.18
IUPAC Name3-(4-methylimidazol-1-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
SMILESCc1cn(-c2cc3cccc(B4OC(C)(C)C(C)(C)O4)c3cn2)cn1
InChIInChI=1S/C19H22BN3O2/c1-13-11-23(12-22-13)17-9-14-7-6-8-16(15(14)10-21-17)20-24-18(2,3)19(4,5)25-20/h6-12H,1-5H3
InChIKeyNGJWQJUFQFTZJA-UHFFFAOYSA-N
XLogP3.03
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 53.03
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 3-(4-methylimidazol-1-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The IUPAC name of 3-(4-methylimidazol-1-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline (CID 148621682) is 3-(4-methylimidazol-1-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline.
What is the SMILES notation for 3-(4-methylimidazol-1-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The canonical SMILES for 3-(4-methylimidazol-1-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline is Cc1cn(-c2cc3cccc(B4OC(C)(C)C(C)(C)O4)c3cn2)cn1.
What is the InChIKey of 3-(4-methylimidazol-1-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The InChIKey is NGJWQJUFQFTZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BN3O2/c1-13-11-23(12-22-13)17-9-14-7-6-8-16(15(14)10-21-17)20-24-18(2,3)19(4,5)25-20/h6-12H,1-5H3.
What are the key properties of 3-(4-methylimidazol-1-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
3-(4-methylimidazol-1-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline has a molecular weight of 335.22 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylimidazol-1-yl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline is sourced from PubChem (CID 148621682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).