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

C23H20N4 — CID 97183640

IUPAC2-[(6R)-4-cyano-6-methyl-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-prop-2-enylpropanedinitrile
SMILESC=CCC(C#N)(C#N)c1nc(-c2ccccc2)c2c(c1C#N)C[C@H](C)CC2
InChIInChI=1S/C23H20N4/c1-3-11-23(14-25,15-26)22-20(13-24)19-12-16(2)9-10-18(19)21(27-22)17-7-5-4-6-8-17/h3-8,16H,1,9-12H2,2H3/t16-/m1/s1
InChIKeyJTCGYSYBYGEVPR-MRXNPFEDSA-N
MW352.44 g/mol
LogP4.61
Rot. Bonds4

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

2-[(6R)-4-cyano-6-methyl-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-prop-2-enylpropanedinitrile (PubChem CID 97183640) has the molecular formula C23H20N4 and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-[(6R)-4-cyano-6-methyl-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-prop-2-enylpropanedinitrile.

Molecular Properties

Compound Name2-[(6R)-4-cyano-6-methyl-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-prop-2-enylpropanedinitrile
PubChem CID97183640
Molecular FormulaC23H20N4
Molecular Weight352.44 g/mol
Exact Mass352.17
IUPAC Name2-[(6R)-4-cyano-6-methyl-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-prop-2-enylpropanedinitrile
SMILESC=CCC(C#N)(C#N)c1nc(-c2ccccc2)c2c(c1C#N)C[C@H](C)CC2
InChIInChI=1S/C23H20N4/c1-3-11-23(14-25,15-26)22-20(13-24)19-12-16(2)9-10-18(19)21(27-22)17-7-5-4-6-8-17/h3-8,16H,1,9-12H2,2H3/t16-/m1/s1
InChIKeyJTCGYSYBYGEVPR-MRXNPFEDSA-N
XLogP4.61
TPSA84.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 54.61
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-[(6R)-4-cyano-6-methyl-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-prop-2-enylpropanedinitrile?
The IUPAC name of 2-[(6R)-4-cyano-6-methyl-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-prop-2-enylpropanedinitrile (CID 97183640) is 2-[(6R)-4-cyano-6-methyl-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-prop-2-enylpropanedinitrile.
What is the SMILES notation for 2-[(6R)-4-cyano-6-methyl-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-prop-2-enylpropanedinitrile?
The canonical SMILES for 2-[(6R)-4-cyano-6-methyl-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)C[C@H](C)CC2.
What is the InChIKey of 2-[(6R)-4-cyano-6-methyl-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-prop-2-enylpropanedinitrile?
The InChIKey is JTCGYSYBYGEVPR-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H20N4/c1-3-11-23(14-25,15-26)22-20(13-24)19-12-16(2)9-10-18(19)21(27-22)17-7-5-4-6-8-17/h3-8,16H,1,9-12H2,2H3/t16-/m1/s1.
What are the key properties of 2-[(6R)-4-cyano-6-methyl-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-prop-2-enylpropanedinitrile?
2-[(6R)-4-cyano-6-methyl-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-prop-2-enylpropanedinitrile has a molecular weight of 352.44 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-4-cyano-6-methyl-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-prop-2-enylpropanedinitrile is sourced from PubChem (CID 97183640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).