4-(8-methoxy-5,6,7,8-tetrahydroisoquinolin-4-yl)benzonitrile

C17H16N2O — CID 71811406

IUPAC4-(8-methoxy-5,6,7,8-tetrahydroisoquinolin-4-yl)benzonitrile
SMILESCOC1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIInChI=1S/C17H16N2O/c1-20-17-4-2-3-14-15(10-19-11-16(14)17)13-7-5-12(9-18)6-8-13/h5-8,10-11,17H,2-4H2,1H3
InChIKeyJFJANKZLNPGYRM-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.64
Rot. Bonds2

About 4-(8-methoxy-5,6,7,8-tetrahydroisoquinolin-4-yl)benzonitrile

4-(8-methoxy-5,6,7,8-tetrahydroisoquinolin-4-yl)benzonitrile (PubChem CID 71811406) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 4-(8-methoxy-5,6,7,8-tetrahydroisoquinolin-4-yl)benzonitrile.

Molecular Properties

Compound Name4-(8-methoxy-5,6,7,8-tetrahydroisoquinolin-4-yl)benzonitrile
PubChem CID71811406
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name4-(8-methoxy-5,6,7,8-tetrahydroisoquinolin-4-yl)benzonitrile
SMILESCOC1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIInChI=1S/C17H16N2O/c1-20-17-4-2-3-14-15(10-19-11-16(14)17)13-7-5-12(9-18)6-8-13/h5-8,10-11,17H,2-4H2,1H3
InChIKeyJFJANKZLNPGYRM-UHFFFAOYSA-N
XLogP3.64
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(8-methoxy-5,6,7,8-tetrahydroisoquinolin-4-yl)benzonitrile?
The IUPAC name of 4-(8-methoxy-5,6,7,8-tetrahydroisoquinolin-4-yl)benzonitrile (CID 71811406) is 4-(8-methoxy-5,6,7,8-tetrahydroisoquinolin-4-yl)benzonitrile.
What is the SMILES notation for 4-(8-methoxy-5,6,7,8-tetrahydroisoquinolin-4-yl)benzonitrile?
The canonical SMILES for 4-(8-methoxy-5,6,7,8-tetrahydroisoquinolin-4-yl)benzonitrile is COC1CCCc2c(-c3ccc(C#N)cc3)cncc21.
What is the InChIKey of 4-(8-methoxy-5,6,7,8-tetrahydroisoquinolin-4-yl)benzonitrile?
The InChIKey is JFJANKZLNPGYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c1-20-17-4-2-3-14-15(10-19-11-16(14)17)13-7-5-12(9-18)6-8-13/h5-8,10-11,17H,2-4H2,1H3.
What are the key properties of 4-(8-methoxy-5,6,7,8-tetrahydroisoquinolin-4-yl)benzonitrile?
4-(8-methoxy-5,6,7,8-tetrahydroisoquinolin-4-yl)benzonitrile has a molecular weight of 264.33 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-methoxy-5,6,7,8-tetrahydroisoquinolin-4-yl)benzonitrile is sourced from PubChem (CID 71811406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).