3-[8-[[1-(2,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

C29H27N5O — CID 59535140

IUPAC3-[8-[[1-(2,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)c(C)n1
InChIInChI=1S/C29H27N5O/c1-19-6-7-26(20(2)32-19)29(35)34-12-9-25(10-13-34)33-28-16-24(15-23-8-11-31-18-27(23)28)22-5-3-4-21(14-22)17-30/h3-8,11,14-16,18,25,33H,9-10,12-13H2,1-2H3
InChIKeyXINXPLHZKRNIPD-UHFFFAOYSA-N
MW461.57 g/mol
LogP5.50
Rot. Bonds4

About 3-[8-[[1-(2,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

3-[8-[[1-(2,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (PubChem CID 59535140) has the molecular formula C29H27N5O and a molecular weight of 461.57 g/mol. Its IUPAC name is 3-[8-[[1-(2,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-[[1-(2,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
PubChem CID59535140
Molecular FormulaC29H27N5O
Molecular Weight461.57 g/mol
Exact Mass461.22
IUPAC Name3-[8-[[1-(2,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)c(C)n1
InChIInChI=1S/C29H27N5O/c1-19-6-7-26(20(2)32-19)29(35)34-12-9-25(10-13-34)33-28-16-24(15-23-8-11-31-18-27(23)28)22-5-3-4-21(14-22)17-30/h3-8,11,14-16,18,25,33H,9-10,12-13H2,1-2H3
InChIKeyXINXPLHZKRNIPD-UHFFFAOYSA-N
XLogP5.50
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[8-[[1-(3-cyanobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 59534932
3-[8-[[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 89018624
3-[8-[[1-(2,6-dichloropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 59535325
3-[8-[[1-(3-fluorobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 59535005
3-[8-[[1-(thiophene-2-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 59534806
3-[8-[[1-(1,2-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 70904083
4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]-N-pyridin-3-ylpiperidine-1-carboxamide
CID 45275641
3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 45274862
2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]acetic acid
CID 67403874
CID 89018635
CID 89018635
3-[8-[[1-[2-(6-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 59534940
3-[8-[[1-(morpholine-2-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 45274242

Frequently Asked Questions

What is the IUPAC name of 3-[8-[[1-(2,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The IUPAC name of 3-[8-[[1-(2,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (CID 59535140) is 3-[8-[[1-(2,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 3-[8-[[1-(2,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 3-[8-[[1-(2,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is Cc1ccc(C(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)c(C)n1.
What is the InChIKey of 3-[8-[[1-(2,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The InChIKey is XINXPLHZKRNIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O/c1-19-6-7-26(20(2)32-19)29(35)34-12-9-25(10-13-34)33-28-16-24(15-23-8-11-31-18-27(23)28)22-5-3-4-21(14-22)17-30/h3-8,11,14-16,18,25,33H,9-10,12-13H2,1-2H3.
What are the key properties of 3-[8-[[1-(2,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
3-[8-[[1-(2,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile has a molecular weight of 461.57 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[1-(2,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 59535140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).