5,5-bis(4-cyanophenyl)-N-isoquinolin-5-ylpenta-2,4-dienamide

C28H18N4O — CID 91311613

IUPAC5,5-bis(4-cyanophenyl)-N-isoquinolin-5-ylpenta-2,4-dienamide
SMILESN#Cc1ccc(C(=CC=CC(=O)Nc2cccc3cnccc23)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C28H18N4O/c29-17-20-7-11-22(12-8-20)25(23-13-9-21(18-30)10-14-23)4-2-6-28(33)32-27-5-1-3-24-19-31-16-15-26(24)27/h1-16,19H,(H,32,33)
InChIKeyLHJDZOHLMRAWSG-UHFFFAOYSA-N
MW426.48 g/mol
LogP5.60
Rot. Bonds5

About 5,5-bis(4-cyanophenyl)-N-isoquinolin-5-ylpenta-2,4-dienamide

5,5-bis(4-cyanophenyl)-N-isoquinolin-5-ylpenta-2,4-dienamide (PubChem CID 91311613) has the molecular formula C28H18N4O and a molecular weight of 426.48 g/mol. Its IUPAC name is 5,5-bis(4-cyanophenyl)-N-isoquinolin-5-ylpenta-2,4-dienamide.

Molecular Properties

Compound Name5,5-bis(4-cyanophenyl)-N-isoquinolin-5-ylpenta-2,4-dienamide
PubChem CID91311613
Molecular FormulaC28H18N4O
Molecular Weight426.48 g/mol
Exact Mass426.15
IUPAC Name5,5-bis(4-cyanophenyl)-N-isoquinolin-5-ylpenta-2,4-dienamide
SMILESN#Cc1ccc(C(=CC=CC(=O)Nc2cccc3cnccc23)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C28H18N4O/c29-17-20-7-11-22(12-8-20)25(23-13-9-21(18-30)10-14-23)4-2-6-28(33)32-27-5-1-3-24-19-31-16-15-26(24)27/h1-16,19H,(H,32,33)
InChIKeyLHJDZOHLMRAWSG-UHFFFAOYSA-N
XLogP5.60
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-isoquinolin-5-yl-5,5-diphenylpenta-2,4-dienamide
CID 76533383
(2E,4E)-5-(4-aminophenyl)-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 87600173
N-isoquinolin-5-yl-5-phenyl-5-[4-(trifluoromethylsulfonyl)phenyl]penta-2,4-dienamide
CID 90900061
(2E,4E)-5-[4-(2-hydroxypropan-2-yl)phenyl]-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 86633267
N-isoquinolin-5-yl-5-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 76533584
(2E)-N-isoquinolin-5-yl-5,5-bis(3-nitrophenyl)penta-2,4-dienamide
CID 87599291
(2E,4Z)-5-[4-(2-aminoethoxy)phenyl]-N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 87598148
N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 76534089
2-(isoquinolin-5-ylamino)pyridine-4-carbonitrile
CID 43808553
(Z)-N-isoquinolin-5-yl-3-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 10021149
4-amino-3-(isoquinolin-5-ylamino)benzonitrile
CID 104711588
3-fluoro-4-(isoquinolin-5-ylamino)benzonitrile
CID 43808556

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(4-cyanophenyl)-N-isoquinolin-5-ylpenta-2,4-dienamide?
The IUPAC name of 5,5-bis(4-cyanophenyl)-N-isoquinolin-5-ylpenta-2,4-dienamide (CID 91311613) is 5,5-bis(4-cyanophenyl)-N-isoquinolin-5-ylpenta-2,4-dienamide.
What is the SMILES notation for 5,5-bis(4-cyanophenyl)-N-isoquinolin-5-ylpenta-2,4-dienamide?
The canonical SMILES for 5,5-bis(4-cyanophenyl)-N-isoquinolin-5-ylpenta-2,4-dienamide is N#Cc1ccc(C(=CC=CC(=O)Nc2cccc3cnccc23)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 5,5-bis(4-cyanophenyl)-N-isoquinolin-5-ylpenta-2,4-dienamide?
The InChIKey is LHJDZOHLMRAWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N4O/c29-17-20-7-11-22(12-8-20)25(23-13-9-21(18-30)10-14-23)4-2-6-28(33)32-27-5-1-3-24-19-31-16-15-26(24)27/h1-16,19H,(H,32,33).
What are the key properties of 5,5-bis(4-cyanophenyl)-N-isoquinolin-5-ylpenta-2,4-dienamide?
5,5-bis(4-cyanophenyl)-N-isoquinolin-5-ylpenta-2,4-dienamide has a molecular weight of 426.48 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(4-cyanophenyl)-N-isoquinolin-5-ylpenta-2,4-dienamide is sourced from PubChem (CID 91311613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).