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

C27H21Cl2N5O — CID 59535325

IUPAC3-[8-[[1-(2,6-dichloropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(NC3CCN(C(=O)c4cc(Cl)nc(Cl)c4)CC3)c3cnccc3c2)c1
InChIInChI=1S/C27H21Cl2N5O/c28-25-13-21(14-26(29)33-25)27(35)34-8-5-22(6-9-34)32-24-12-20(11-19-4-7-31-16-23(19)24)18-3-1-2-17(10-18)15-30/h1-4,7,10-14,16,22,32H,5-6,8-9H2
InChIKeyJNDAECHJIATKCR-UHFFFAOYSA-N
MW502.41 g/mol
LogP6.19
Rot. Bonds4

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

3-[8-[[1-(2,6-dichloropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (PubChem CID 59535325) has the molecular formula C27H21Cl2N5O and a molecular weight of 502.41 g/mol. Its IUPAC name is 3-[8-[[1-(2,6-dichloropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-[[1-(2,6-dichloropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
PubChem CID59535325
Molecular FormulaC27H21Cl2N5O
Molecular Weight502.41 g/mol
Exact Mass501.11
IUPAC Name3-[8-[[1-(2,6-dichloropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(NC3CCN(C(=O)c4cc(Cl)nc(Cl)c4)CC3)c3cnccc3c2)c1
InChIInChI=1S/C27H21Cl2N5O/c28-25-13-21(14-26(29)33-25)27(35)34-8-5-22(6-9-34)32-24-12-20(11-19-4-7-31-16-23(19)24)18-3-1-2-17(10-18)15-30/h1-4,7,10-14,16,22,32H,5-6,8-9H2
InChIKeyJNDAECHJIATKCR-UHFFFAOYSA-N
XLogP6.19
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.41
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[8-[[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 89018624
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-(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-(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
2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]acetic acid
CID 67403874
3-[8-[[1-[2-(6-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 59534940
3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 45274862
CID 89018635
CID 89018635
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-dichloropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The IUPAC name of 3-[8-[[1-(2,6-dichloropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (CID 59535325) is 3-[8-[[1-(2,6-dichloropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 3-[8-[[1-(2,6-dichloropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 3-[8-[[1-(2,6-dichloropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is N#Cc1cccc(-c2cc(NC3CCN(C(=O)c4cc(Cl)nc(Cl)c4)CC3)c3cnccc3c2)c1.
What is the InChIKey of 3-[8-[[1-(2,6-dichloropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The InChIKey is JNDAECHJIATKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N5O/c28-25-13-21(14-26(29)33-25)27(35)34-8-5-22(6-9-34)32-24-12-20(11-19-4-7-31-16-23(19)24)18-3-1-2-17(10-18)15-30/h1-4,7,10-14,16,22,32H,5-6,8-9H2.
What are the key properties of 3-[8-[[1-(2,6-dichloropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
3-[8-[[1-(2,6-dichloropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile has a molecular weight of 502.41 g/mol, XLogP of 6.19, 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-dichloropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 59535325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).