4-[2-(7-tert-butyl-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile

C24H26N2O — CID 91227560

IUPAC4-[2-(7-tert-butyl-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile
SMILESCC1(C)Cc2ccc(C(C)(C)C)cc2C(CC(=O)c2ccc(C#N)cc2)=N1
InChIInChI=1S/C24H26N2O/c1-23(2,3)19-11-10-18-14-24(4,5)26-21(20(18)12-19)13-22(27)17-8-6-16(15-25)7-9-17/h6-12H,13-14H2,1-5H3
InChIKeyYPCXVQACQGNAGJ-UHFFFAOYSA-N
MW358.49 g/mol
LogP5.25
Rot. Bonds3

About 4-[2-(7-tert-butyl-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile

4-[2-(7-tert-butyl-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile (PubChem CID 91227560) has the molecular formula C24H26N2O and a molecular weight of 358.49 g/mol. Its IUPAC name is 4-[2-(7-tert-butyl-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(7-tert-butyl-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile
PubChem CID91227560
Molecular FormulaC24H26N2O
Molecular Weight358.49 g/mol
Exact Mass358.20
IUPAC Name4-[2-(7-tert-butyl-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile
SMILESCC1(C)Cc2ccc(C(C)(C)C)cc2C(CC(=O)c2ccc(C#N)cc2)=N1
InChIInChI=1S/C24H26N2O/c1-23(2,3)19-11-10-18-14-24(4,5)26-21(20(18)12-19)13-22(27)17-8-6-16(15-25)7-9-17/h6-12H,13-14H2,1-5H3
InChIKeyYPCXVQACQGNAGJ-UHFFFAOYSA-N
XLogP5.25
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.49
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,3-Dimethyl-3,4-dihydroisoquinolin-1-yl)(phenyl)methanone
CID 720205
3-[(E)-3-oxo-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzonitrile
CID 50925607
4-[(E)-3-oxo-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzonitrile
CID 50992456
2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-1-one
CID 22290558
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 90779371
2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
CID 90826882
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-fluorophenyl)ethanone
CID 90975039
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluorophenyl)ethanone
CID 91061337
4-[2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile
CID 91132954
2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile
CID 91141313
2-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
CID 91217369
4-[(3aS)-3-(4-fluorophenyl)-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazol-3a-yl]-2-methylbenzonitrile
CID 91239857

Frequently Asked Questions

What is the IUPAC name of 4-[2-(7-tert-butyl-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile?
The IUPAC name of 4-[2-(7-tert-butyl-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile (CID 91227560) is 4-[2-(7-tert-butyl-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile.
What is the SMILES notation for 4-[2-(7-tert-butyl-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile?
The canonical SMILES for 4-[2-(7-tert-butyl-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile is CC1(C)Cc2ccc(C(C)(C)C)cc2C(CC(=O)c2ccc(C#N)cc2)=N1.
What is the InChIKey of 4-[2-(7-tert-butyl-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile?
The InChIKey is YPCXVQACQGNAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O/c1-23(2,3)19-11-10-18-14-24(4,5)26-21(20(18)12-19)13-22(27)17-8-6-16(15-25)7-9-17/h6-12H,13-14H2,1-5H3.
What are the key properties of 4-[2-(7-tert-butyl-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile?
4-[2-(7-tert-butyl-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile has a molecular weight of 358.49 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7-tert-butyl-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile is sourced from PubChem (CID 91227560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).