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

C28H24ClN5O — CID 89018624

IUPAC3-[8-[[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESCc1cc(C(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)cc(Cl)n1
InChIInChI=1S/C28H24ClN5O/c1-18-11-23(15-27(29)32-18)28(35)34-9-6-24(7-10-34)33-26-14-22(13-21-5-8-31-17-25(21)26)20-4-2-3-19(12-20)16-30/h2-5,8,11-15,17,24,33H,6-7,9-10H2,1H3
InChIKeyAMBQTRPISZFIFQ-UHFFFAOYSA-N
MW481.99 g/mol
LogP5.85
Rot. Bonds4

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

3-[8-[[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (PubChem CID 89018624) has the molecular formula C28H24ClN5O and a molecular weight of 481.99 g/mol. Its IUPAC name is 3-[8-[[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-[[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
PubChem CID89018624
Molecular FormulaC28H24ClN5O
Molecular Weight481.99 g/mol
Exact Mass481.17
IUPAC Name3-[8-[[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESCc1cc(C(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)cc(Cl)n1
InChIInChI=1S/C28H24ClN5O/c1-18-11-23(15-27(29)32-18)28(35)34-9-6-24(7-10-34)33-26-14-22(13-21-5-8-31-17-25(21)26)20-4-2-3-19(12-20)16-30/h2-5,8,11-15,17,24,33H,6-7,9-10H2,1H3
InChIKeyAMBQTRPISZFIFQ-UHFFFAOYSA-N
XLogP5.85
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.99
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[8-[[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile with MolForge

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Related Compounds

3-[8-[[1-(2,6-dichloropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 59535325
3-[8-[[1-(3-cyanobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 59534932
3-[8-[[1-(2,6-dimethylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 59535140
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-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 59534940
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-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-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The IUPAC name of 3-[8-[[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (CID 89018624) is 3-[8-[[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 3-[8-[[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 3-[8-[[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is Cc1cc(C(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)cc(Cl)n1.
What is the InChIKey of 3-[8-[[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The InChIKey is AMBQTRPISZFIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O/c1-18-11-23(15-27(29)32-18)28(35)34-9-6-24(7-10-34)33-26-14-22(13-21-5-8-31-17-25(21)26)20-4-2-3-19(12-20)16-30/h2-5,8,11-15,17,24,33H,6-7,9-10H2,1H3.
What are the key properties of 3-[8-[[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
3-[8-[[1-(2-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile has a molecular weight of 481.99 g/mol, XLogP of 5.85, 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-chloro-6-methylpyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 89018624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).