3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile

C27H22N4O2 — CID 45274345

IUPAC3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(OC3CCN(C(=O)c4cccnc4)CC3)c3cnccc3c2)c1
InChIInChI=1S/C27H22N4O2/c28-16-19-3-1-4-20(13-19)23-14-21-6-10-30-18-25(21)26(15-23)33-24-7-11-31(12-8-24)27(32)22-5-2-9-29-17-22/h1-6,9-10,13-15,17-18,24H,7-8,11-12H2
InChIKeyICALKOXRTFHJGT-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.85
Rot. Bonds4

About 3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile

3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile (PubChem CID 45274345) has the molecular formula C27H22N4O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile
PubChem CID45274345
Molecular FormulaC27H22N4O2
Molecular Weight434.50 g/mol
Exact Mass434.17
IUPAC Name3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(OC3CCN(C(=O)c4cccnc4)CC3)c3cnccc3c2)c1
InChIInChI=1S/C27H22N4O2/c28-16-19-3-1-4-20(13-19)23-14-21-6-10-30-18-25(21)26(15-23)33-24-7-11-31(12-8-24)27(32)22-5-2-9-29-17-22/h1-6,9-10,13-15,17-18,24H,7-8,11-12H2
InChIKeyICALKOXRTFHJGT-UHFFFAOYSA-N
XLogP4.85
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile
CID 45274754
3-[8-[[1-(3-cyanobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 59534932
3-[8-[[1-(3-fluorobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 59535005
3-[8-[[1-(2,6-dichloropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 59535325
3-[8-[[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 89018624
3-[8-[[1-(thiophene-2-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 59534806
3-[8-[[1-(2,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 59535140
3-[8-[[1-(6-aminopyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;cyclopropyl-[4-[(6-phenylisoquinolin-8-yl)amino]piperidin-1-yl]methanone;3-[8-[[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(1-methylazetidine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(1-methylazetidin-3-yl)oxyisoquinolin-6-yl]benzonitrile
CID 159072737
3-[8-[[1-(1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 70904083
N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-thiophen-3-ylisoquinolin-8-amine;6-(3-methylphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;2-[4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetonitrile;N-(1-methylsulfonylpiperidin-4-yl)-6-pyridin-4-ylisoquinolin-8-amine
CID 161487260
CID 89018635
CID 89018635
[4-(2,6-dimethoxyphenoxy)piperidin-1-yl]-pyridin-3-ylmethanone
CID 56796144

Frequently Asked Questions

What is the IUPAC name of 3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile?
The IUPAC name of 3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile (CID 45274345) is 3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile?
The canonical SMILES for 3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile is N#Cc1cccc(-c2cc(OC3CCN(C(=O)c4cccnc4)CC3)c3cnccc3c2)c1.
What is the InChIKey of 3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile?
The InChIKey is ICALKOXRTFHJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2/c28-16-19-3-1-4-20(13-19)23-14-21-6-10-30-18-25(21)26(15-23)33-24-7-11-31(12-8-24)27(32)22-5-2-9-29-17-22/h1-6,9-10,13-15,17-18,24H,7-8,11-12H2.
What are the key properties of 3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile?
3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile has a molecular weight of 434.50 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 45274345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).