6-chloro-3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline

C18H21BClNO2 — CID 132538371

IUPAC6-chloro-3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
SMILESCC1(C)OB(c2c(C3CC3)ncc3ccc(Cl)cc23)OC1(C)C
InChIInChI=1S/C18H21BClNO2/c1-17(2)18(3,4)23-19(22-17)15-14-9-13(20)8-7-12(14)10-21-16(15)11-5-6-11/h7-11H,5-6H2,1-4H3
InChIKeyAUZKMQWIBSTOAF-UHFFFAOYSA-N
MW329.64 g/mol
LogP4.06
Rot. Bonds2

About 6-chloro-3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline

6-chloro-3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline (PubChem CID 132538371) has the molecular formula C18H21BClNO2 and a molecular weight of 329.64 g/mol. Its IUPAC name is 6-chloro-3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline.

Molecular Properties

Compound Name6-chloro-3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
PubChem CID132538371
Molecular FormulaC18H21BClNO2
Molecular Weight329.64 g/mol
Exact Mass329.14
IUPAC Name6-chloro-3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
SMILESCC1(C)OB(c2c(C3CC3)ncc3ccc(Cl)cc23)OC1(C)C
InChIInChI=1S/C18H21BClNO2/c1-17(2)18(3,4)23-19(22-17)15-14-9-13(20)8-7-12(14)10-21-16(15)11-5-6-11/h7-11H,5-6H2,1-4H3
InChIKeyAUZKMQWIBSTOAF-UHFFFAOYSA-N
XLogP4.06
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.64
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-chloro-3-cyclopropyl-4-(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

7-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 16218076
4-Chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 53363436
(5-Chloro-6-cyclopropylpyridin-3-yl)boronic acid pinacol ester
CID 58042381
6-Chloro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 66668018
6-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)quinoline
CID 123559741
8-Chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 137700799
4-Chloro-8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 140881816
1-Chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 121231084
3-Cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)isoquinoline
CID 132538372
7-Chloro-4-(4-fluorophenyl)-1-methylisoquinoline
CID 134869359
3-Butyl-7-chloro-4-fluoroisoquinoline
CID 138975061
2-(5-Chloro-2-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 66652961

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The IUPAC name of 6-chloro-3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline (CID 132538371) is 6-chloro-3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline.
What is the SMILES notation for 6-chloro-3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The canonical SMILES for 6-chloro-3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline is CC1(C)OB(c2c(C3CC3)ncc3ccc(Cl)cc23)OC1(C)C.
What is the InChIKey of 6-chloro-3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The InChIKey is AUZKMQWIBSTOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BClNO2/c1-17(2)18(3,4)23-19(22-17)15-14-9-13(20)8-7-12(14)10-21-16(15)11-5-6-11/h7-11H,5-6H2,1-4H3.
What are the key properties of 6-chloro-3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
6-chloro-3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline has a molecular weight of 329.64 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline is sourced from PubChem (CID 132538371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).