4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]benzonitrile

C20H20N2O — CID 127051843

IUPAC4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CCCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H20N2O/c21-14-16-7-9-18(10-8-16)20(23)6-3-12-22-13-11-17-4-1-2-5-19(17)15-22/h1-2,4-5,7-10H,3,6,11-13,15H2
InChIKeyJPXQQLVVAAHNSC-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.58
Rot. Bonds5

About 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]benzonitrile

4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]benzonitrile (PubChem CID 127051843) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]benzonitrile
PubChem CID127051843
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CCCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H20N2O/c21-14-16-7-9-18(10-8-16)20(23)6-3-12-22-13-11-17-4-1-2-5-19(17)15-22/h1-2,4-5,7-10H,3,6,11-13,15H2
InChIKeyJPXQQLVVAAHNSC-UHFFFAOYSA-N
XLogP3.58
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]benzonitrile?
The IUPAC name of 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]benzonitrile (CID 127051843) is 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]benzonitrile.
What is the SMILES notation for 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]benzonitrile?
The canonical SMILES for 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]benzonitrile is N#Cc1ccc(C(=O)CCCN2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]benzonitrile?
The InChIKey is JPXQQLVVAAHNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O/c21-14-16-7-9-18(10-8-16)20(23)6-3-12-22-13-11-17-4-1-2-5-19(17)15-22/h1-2,4-5,7-10H,3,6,11-13,15H2.
What are the key properties of 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]benzonitrile?
4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]benzonitrile has a molecular weight of 304.39 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl]benzonitrile is sourced from PubChem (CID 127051843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).