1-chloroisoquinoline;(3-methoxyphenyl)boronic acid;1-(3-methoxyphenyl)isoquinoline

C32H28BClN2O4 — CID 157269516

IUPAC1-chloroisoquinoline;(3-methoxyphenyl)boronic acid;1-(3-methoxyphenyl)isoquinoline
SMILESCOc1cccc(-c2nccc3ccccc23)c1.COc1cccc(B(O)O)c1.Clc1nccc2ccccc12
InChIInChI=1S/C16H13NO.C9H6ClN.C7H9BO3/c1-18-14-7-4-6-13(11-14)16-15-8-3-2-5-12(15)9-10-17-16;10-9-8-4-2-1-3-7(8)5-6-11-9;1-11-7-4-2-3-6(5-7)8(9)10/h2-11H,1H3;1-6H;2-5,9-10H,1H3
InChIKeyAYJJVHQUUSFIDL-UHFFFAOYSA-N
MW550.85 g/mol
LogP6.17
Rot. Bonds4

About 1-chloroisoquinoline;(3-methoxyphenyl)boronic acid;1-(3-methoxyphenyl)isoquinoline

1-chloroisoquinoline;(3-methoxyphenyl)boronic acid;1-(3-methoxyphenyl)isoquinoline (PubChem CID 157269516) has the molecular formula C32H28BClN2O4 and a molecular weight of 550.85 g/mol. Its IUPAC name is 1-chloroisoquinoline;(3-methoxyphenyl)boronic acid;1-(3-methoxyphenyl)isoquinoline.

Molecular Properties

Compound Name1-chloroisoquinoline;(3-methoxyphenyl)boronic acid;1-(3-methoxyphenyl)isoquinoline
PubChem CID157269516
Molecular FormulaC32H28BClN2O4
Molecular Weight550.85 g/mol
Exact Mass550.18
IUPAC Name1-chloroisoquinoline;(3-methoxyphenyl)boronic acid;1-(3-methoxyphenyl)isoquinoline
SMILESCOc1cccc(-c2nccc3ccccc23)c1.COc1cccc(B(O)O)c1.Clc1nccc2ccccc12
InChIInChI=1S/C16H13NO.C9H6ClN.C7H9BO3/c1-18-14-7-4-6-13(11-14)16-15-8-3-2-5-12(15)9-10-17-16;10-9-8-4-2-1-3-7(8)5-6-11-9;1-11-7-4-2-3-6(5-7)8(9)10/h2-11H,1H3;1-6H;2-5,9-10H,1H3
InChIKeyAYJJVHQUUSFIDL-UHFFFAOYSA-N
XLogP6.17
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.85
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Methyl 3-phenyl-7-isoquinolinyl ether
CID 1235204
1-(3,5-Dichloro-pyridin-4-ylmethyl)-6-methoxy-4-phenyl-phthalazine
CID 9952592
1-[[2-[(6,7-Dimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide
CID 23630697
3-(Cyclohexen-1-yl)-7-methoxyisoquinoline
CID 44142280
7-Methoxy-3-pyridin-3-ylisoquinoline
CID 44142282
Isoquinolinium, 1-((4-(5-((6,7-dimethoxy-2-methylisoquinolinium-1-yl)methyl)-2-methoxyphenoxy)phenyl)methyl)-6,7-dimethoxy-2-methyl-
CID 73053
1-Ethyl-4-(isoquinolin-3-ylmethyl)-6,7-dimethoxyisoquinoline
CID 74539056
4-[(2-Chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline
CID 74539412
4-(Isoquinolin-3-ylmethyl)-6,7-dimethoxyisoquinoline
CID 90117587
4-(Isoquinolin-3-ylmethyl)-6,7-dimethoxy-1-propylisoquinoline
CID 90117775
Acetic acid--4,4'-[(E)-ethene-1,2-diyl]bis(6-methoxyquinoline) (1/1)
CID 16682406
1-Chloro-8,9-dimethoxybenzo[c][1,8]phenanthroline
CID 46703645

Frequently Asked Questions

What is the IUPAC name of 1-chloroisoquinoline;(3-methoxyphenyl)boronic acid;1-(3-methoxyphenyl)isoquinoline?
The IUPAC name of 1-chloroisoquinoline;(3-methoxyphenyl)boronic acid;1-(3-methoxyphenyl)isoquinoline (CID 157269516) is 1-chloroisoquinoline;(3-methoxyphenyl)boronic acid;1-(3-methoxyphenyl)isoquinoline.
What is the SMILES notation for 1-chloroisoquinoline;(3-methoxyphenyl)boronic acid;1-(3-methoxyphenyl)isoquinoline?
The canonical SMILES for 1-chloroisoquinoline;(3-methoxyphenyl)boronic acid;1-(3-methoxyphenyl)isoquinoline is COc1cccc(-c2nccc3ccccc23)c1.COc1cccc(B(O)O)c1.Clc1nccc2ccccc12.
What is the InChIKey of 1-chloroisoquinoline;(3-methoxyphenyl)boronic acid;1-(3-methoxyphenyl)isoquinoline?
The InChIKey is AYJJVHQUUSFIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO.C9H6ClN.C7H9BO3/c1-18-14-7-4-6-13(11-14)16-15-8-3-2-5-12(15)9-10-17-16;10-9-8-4-2-1-3-7(8)5-6-11-9;1-11-7-4-2-3-6(5-7)8(9)10/h2-11H,1H3;1-6H;2-5,9-10H,1H3.
What are the key properties of 1-chloroisoquinoline;(3-methoxyphenyl)boronic acid;1-(3-methoxyphenyl)isoquinoline?
1-chloroisoquinoline;(3-methoxyphenyl)boronic acid;1-(3-methoxyphenyl)isoquinoline has a molecular weight of 550.85 g/mol, XLogP of 6.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroisoquinoline;(3-methoxyphenyl)boronic acid;1-(3-methoxyphenyl)isoquinoline is sourced from PubChem (CID 157269516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).