1-chloro-4-methylisoquinoline;4-methyl-1-(3-methylphenyl)isoquinoline;(3-methylphenyl)boronic acid

C34H32BClN2O2 — CID 158175707

IUPAC1-chloro-4-methylisoquinoline;4-methyl-1-(3-methylphenyl)isoquinoline;(3-methylphenyl)boronic acid
SMILESCc1cccc(-c2ncc(C)c3ccccc23)c1.Cc1cccc(B(O)O)c1.Cc1cnc(Cl)c2ccccc12
InChIInChI=1S/C17H15N.C10H8ClN.C7H9BO2/c1-12-6-5-7-14(10-12)17-16-9-4-3-8-15(16)13(2)11-18-17;1-7-6-12-10(11)9-5-3-2-4-8(7)9;1-6-3-2-4-7(5-6)8(9)10/h3-11H,1-2H3;2-6H,1H3;2-5,9-10H,1H3
InChIKeyFXYYLJRINFCMEJ-UHFFFAOYSA-N
MW546.91 g/mol
LogP7.39
Rot. Bonds2

About 1-chloro-4-methylisoquinoline;4-methyl-1-(3-methylphenyl)isoquinoline;(3-methylphenyl)boronic acid

1-chloro-4-methylisoquinoline;4-methyl-1-(3-methylphenyl)isoquinoline;(3-methylphenyl)boronic acid (PubChem CID 158175707) has the molecular formula C34H32BClN2O2 and a molecular weight of 546.91 g/mol. Its IUPAC name is 1-chloro-4-methylisoquinoline;4-methyl-1-(3-methylphenyl)isoquinoline;(3-methylphenyl)boronic acid.

Molecular Properties

Compound Name1-chloro-4-methylisoquinoline;4-methyl-1-(3-methylphenyl)isoquinoline;(3-methylphenyl)boronic acid
PubChem CID158175707
Molecular FormulaC34H32BClN2O2
Molecular Weight546.91 g/mol
Exact Mass546.22
IUPAC Name1-chloro-4-methylisoquinoline;4-methyl-1-(3-methylphenyl)isoquinoline;(3-methylphenyl)boronic acid
SMILESCc1cccc(-c2ncc(C)c3ccccc23)c1.Cc1cccc(B(O)O)c1.Cc1cnc(Cl)c2ccccc12
InChIInChI=1S/C17H15N.C10H8ClN.C7H9BO2/c1-12-6-5-7-14(10-12)17-16-9-4-3-8-15(16)13(2)11-18-17;1-7-6-12-10(11)9-5-3-2-4-8(7)9;1-6-3-2-4-7(5-6)8(9)10/h3-11H,1-2H3;2-6H,1H3;2-5,9-10H,1H3
InChIKeyFXYYLJRINFCMEJ-UHFFFAOYSA-N
XLogP7.39
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.91
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-(3-iodophenyl)-4-methylisoquinoline
CID 142439062
(3-bromophenyl)boronic acid;1-(3-bromophenyl)isoquinoline;1-chloroisoquinoline
CID 157431624
[6-amino-5-(3-methylphenyl)-3-pyridinyl]boronic acid
CID 164858834
5-chloro-4-(3-methylphenyl)pyrimidine-2-carboxylic acid
CID 156842703
2-chloro-4-methylquinoline;(3,5-dimethylphenyl)boronic acid;2-(3,5-dimethylphenyl)-4-methylquinoline
CID 159270306
[3-[8-(2,4-dimethylphenyl)isoquinolin-5-yl]phenyl]boronic acid
CID 171751456
5-(3-methylphenyl)-3H-pyrazolo[5,4-c]isoquinoline
CID 90817428
1-(3,4-dimethylphenyl)isoquinoline;1-(2,4-dimethylphenyl)-4-methylisoquinoline;1-(3,4-dimethylphenyl)-4-methylisoquinoline;1-(3,4-dimethylphenyl)-5-methylisoquinoline;4-methyl-1-(3-methylphenyl)isoquinoline;4-methyl-1-(4-methylphenyl)isoquinoline;5-methyl-1-(4-methylphenyl)isoquinoline;7-methyl-1-(4-methylphenyl)isoquinoline;1-(2,3,4-trimethylphenyl)isoquinoline;1-(3,4,5-trimethylphenyl)isoquinoline
CID 158849091
8-methyl-1-(3-methylphenyl)naphtho[2,1-f]isoquinoline
CID 118595089
(6-chloro-5-methyl-3-pyridinyl)boronic acid;hydrate
CID 71432814
[3-[2-(2-phenylphenyl)phenyl]phenyl]boronic acid
CID 69442046
7-(3-methylphenyl)-2,8-phenanthroline
CID 168852625

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methylisoquinoline;4-methyl-1-(3-methylphenyl)isoquinoline;(3-methylphenyl)boronic acid?
The IUPAC name of 1-chloro-4-methylisoquinoline;4-methyl-1-(3-methylphenyl)isoquinoline;(3-methylphenyl)boronic acid (CID 158175707) is 1-chloro-4-methylisoquinoline;4-methyl-1-(3-methylphenyl)isoquinoline;(3-methylphenyl)boronic acid.
What is the SMILES notation for 1-chloro-4-methylisoquinoline;4-methyl-1-(3-methylphenyl)isoquinoline;(3-methylphenyl)boronic acid?
The canonical SMILES for 1-chloro-4-methylisoquinoline;4-methyl-1-(3-methylphenyl)isoquinoline;(3-methylphenyl)boronic acid is Cc1cccc(-c2ncc(C)c3ccccc23)c1.Cc1cccc(B(O)O)c1.Cc1cnc(Cl)c2ccccc12.
What is the InChIKey of 1-chloro-4-methylisoquinoline;4-methyl-1-(3-methylphenyl)isoquinoline;(3-methylphenyl)boronic acid?
The InChIKey is FXYYLJRINFCMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N.C10H8ClN.C7H9BO2/c1-12-6-5-7-14(10-12)17-16-9-4-3-8-15(16)13(2)11-18-17;1-7-6-12-10(11)9-5-3-2-4-8(7)9;1-6-3-2-4-7(5-6)8(9)10/h3-11H,1-2H3;2-6H,1H3;2-5,9-10H,1H3.
What are the key properties of 1-chloro-4-methylisoquinoline;4-methyl-1-(3-methylphenyl)isoquinoline;(3-methylphenyl)boronic acid?
1-chloro-4-methylisoquinoline;4-methyl-1-(3-methylphenyl)isoquinoline;(3-methylphenyl)boronic acid has a molecular weight of 546.91 g/mol, XLogP of 7.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methylisoquinoline;4-methyl-1-(3-methylphenyl)isoquinoline;(3-methylphenyl)boronic acid is sourced from PubChem (CID 158175707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).