3-isoquinolin-5-yloxy-4-phenylborolane-1-carbonitrile

C20H17BN2O — CID 156839158

IUPAC3-isoquinolin-5-yloxy-4-phenylborolane-1-carbonitrile
SMILESN#CB1CC(Oc2cccc3cnccc23)C(c2ccccc2)C1
InChIInChI=1S/C20H17BN2O/c22-14-21-11-18(15-5-2-1-3-6-15)20(12-21)24-19-8-4-7-16-13-23-10-9-17(16)19/h1-10,13,18,20H,11-12H2
InChIKeyQDTWVYPTXGUYNA-UHFFFAOYSA-N
MW312.18 g/mol
LogP4.34
Rot. Bonds3

About 3-isoquinolin-5-yloxy-4-phenylborolane-1-carbonitrile

3-isoquinolin-5-yloxy-4-phenylborolane-1-carbonitrile (PubChem CID 156839158) has the molecular formula C20H17BN2O and a molecular weight of 312.18 g/mol. Its IUPAC name is 3-isoquinolin-5-yloxy-4-phenylborolane-1-carbonitrile.

Molecular Properties

Compound Name3-isoquinolin-5-yloxy-4-phenylborolane-1-carbonitrile
PubChem CID156839158
Molecular FormulaC20H17BN2O
Molecular Weight312.18 g/mol
Exact Mass312.14
IUPAC Name3-isoquinolin-5-yloxy-4-phenylborolane-1-carbonitrile
SMILESN#CB1CC(Oc2cccc3cnccc23)C(c2ccccc2)C1
InChIInChI=1S/C20H17BN2O/c22-14-21-11-18(15-5-2-1-3-6-15)20(12-21)24-19-8-4-7-16-13-23-10-9-17(16)19/h1-10,13,18,20H,11-12H2
InChIKeyQDTWVYPTXGUYNA-UHFFFAOYSA-N
XLogP4.34
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.18
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethaverine
CID 3280
3-{[(1E)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-ylidene]methyl}pyridine
CID 6539771
(3-Pyridylmethylene)tetrahydronaphthalene 13b
CID 6539772
3-(6-Methoxy-3,4-dihydronaphthalen-2-yl)pyridine
CID 6540049
3-(7-Methoxy-3,4-dihydronaphthalen-2-yl)pyridine
CID 6540057
3-(6-Ethoxynaphthalen-2-yl)pyridine
CID 11557864
(6S,10bR)-9-(3-(piperidin-1-yl)propoxy)-6-(pyridin-4-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 16006719
(6R,10bR)-9-(3-(piperidin-1-yl)propoxy)-6-(pyridin-3-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 44441067
7-Methoxyisoquinoline
CID 594375
[3-(7-Piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine
CID 42618142
[4-(7-Piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine
CID 42618143
6-Phenyl-7-(piperidin-4-yloxy)isoquinoline
CID 42618144

Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-5-yloxy-4-phenylborolane-1-carbonitrile?
The IUPAC name of 3-isoquinolin-5-yloxy-4-phenylborolane-1-carbonitrile (CID 156839158) is 3-isoquinolin-5-yloxy-4-phenylborolane-1-carbonitrile.
What is the SMILES notation for 3-isoquinolin-5-yloxy-4-phenylborolane-1-carbonitrile?
The canonical SMILES for 3-isoquinolin-5-yloxy-4-phenylborolane-1-carbonitrile is N#CB1CC(Oc2cccc3cnccc23)C(c2ccccc2)C1.
What is the InChIKey of 3-isoquinolin-5-yloxy-4-phenylborolane-1-carbonitrile?
The InChIKey is QDTWVYPTXGUYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BN2O/c22-14-21-11-18(15-5-2-1-3-6-15)20(12-21)24-19-8-4-7-16-13-23-10-9-17(16)19/h1-10,13,18,20H,11-12H2.
What are the key properties of 3-isoquinolin-5-yloxy-4-phenylborolane-1-carbonitrile?
3-isoquinolin-5-yloxy-4-phenylborolane-1-carbonitrile has a molecular weight of 312.18 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-5-yloxy-4-phenylborolane-1-carbonitrile is sourced from PubChem (CID 156839158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).