2-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-2-prop-2-enylpropanedinitrile

C22H18N4 — CID 71945169

IUPAC2-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-2-prop-2-enylpropanedinitrile
SMILESC=CCC(C#N)(C#N)c1nc(-c2ccccc2)c2c(c1C#N)CCCC2
InChIInChI=1S/C22H18N4/c1-2-12-22(14-24,15-25)21-19(13-23)17-10-6-7-11-18(17)20(26-21)16-8-4-3-5-9-16/h2-5,8-9H,1,6-7,10-12H2
InChIKeyQUSINYRPAHZJDC-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.36
Rot. Bonds4

About 2-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-2-prop-2-enylpropanedinitrile

2-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-2-prop-2-enylpropanedinitrile (PubChem CID 71945169) has the molecular formula C22H18N4 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-2-prop-2-enylpropanedinitrile.

Molecular Properties

Compound Name2-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-2-prop-2-enylpropanedinitrile
PubChem CID71945169
Molecular FormulaC22H18N4
Molecular Weight338.41 g/mol
Exact Mass338.15
IUPAC Name2-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-2-prop-2-enylpropanedinitrile
SMILESC=CCC(C#N)(C#N)c1nc(-c2ccccc2)c2c(c1C#N)CCCC2
InChIInChI=1S/C22H18N4/c1-2-12-22(14-24,15-25)21-19(13-23)17-10-6-7-11-18(17)20(26-21)16-8-4-3-5-9-16/h2-5,8-9H,1,6-7,10-12H2
InChIKeyQUSINYRPAHZJDC-UHFFFAOYSA-N
XLogP4.36
TPSA84.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-2-prop-2-enylpropanedinitrile?
The IUPAC name of 2-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-2-prop-2-enylpropanedinitrile (CID 71945169) is 2-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-2-prop-2-enylpropanedinitrile.
What is the SMILES notation for 2-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-2-prop-2-enylpropanedinitrile?
The canonical SMILES for 2-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-2-prop-2-enylpropanedinitrile is C=CCC(C#N)(C#N)c1nc(-c2ccccc2)c2c(c1C#N)CCCC2.
What is the InChIKey of 2-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-2-prop-2-enylpropanedinitrile?
The InChIKey is QUSINYRPAHZJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4/c1-2-12-22(14-24,15-25)21-19(13-23)17-10-6-7-11-18(17)20(26-21)16-8-4-3-5-9-16/h2-5,8-9H,1,6-7,10-12H2.
What are the key properties of 2-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-2-prop-2-enylpropanedinitrile?
2-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-2-prop-2-enylpropanedinitrile has a molecular weight of 338.41 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-2-prop-2-enylpropanedinitrile is sourced from PubChem (CID 71945169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).