(1S)-1-(2-phenylethynyl)-2-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-1H-isoquinoline

C26H23N — CID 162401061

IUPAC(1S)-1-(2-phenylethynyl)-2-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-1H-isoquinoline
SMILESC(#C[C@H]1c2ccccc2CCN1C/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C26H23N/c1-3-10-22(11-4-1)14-9-20-27-21-19-24-15-7-8-16-25(24)26(27)18-17-23-12-5-2-6-13-23/h1-16,26H,19-21H2/b14-9+/t26-/m0/s1
InChIKeyDKIQXFDELKTSDV-BULTVDLSSA-N
MW349.48 g/mol
LogP5.35
Rot. Bonds3

About (1S)-1-(2-phenylethynyl)-2-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-1H-isoquinoline

(1S)-1-(2-phenylethynyl)-2-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 162401061) has the molecular formula C26H23N and a molecular weight of 349.48 g/mol. Its IUPAC name is (1S)-1-(2-phenylethynyl)-2-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1S)-1-(2-phenylethynyl)-2-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-1H-isoquinoline
PubChem CID162401061
Molecular FormulaC26H23N
Molecular Weight349.48 g/mol
Exact Mass349.18
IUPAC Name(1S)-1-(2-phenylethynyl)-2-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-1H-isoquinoline
SMILESC(#C[C@H]1c2ccccc2CCN1C/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C26H23N/c1-3-10-22(11-4-1)14-9-20-27-21-19-24-15-7-8-16-25(24)26(27)18-17-23-12-5-2-6-13-23/h1-16,26H,19-21H2/b14-9+/t26-/m0/s1
InChIKeyDKIQXFDELKTSDV-BULTVDLSSA-N
XLogP5.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.48
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-phenylethynyl)-2-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1S)-1-(2-phenylethynyl)-2-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-1H-isoquinoline (CID 162401061) is (1S)-1-(2-phenylethynyl)-2-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1S)-1-(2-phenylethynyl)-2-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1S)-1-(2-phenylethynyl)-2-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-1H-isoquinoline is C(#C[C@H]1c2ccccc2CCN1C/C=C/c1ccccc1)c1ccccc1.
What is the InChIKey of (1S)-1-(2-phenylethynyl)-2-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is DKIQXFDELKTSDV-BULTVDLSSA-N. The full InChI is InChI=1S/C26H23N/c1-3-10-22(11-4-1)14-9-20-27-21-19-24-15-7-8-16-25(24)26(27)18-17-23-12-5-2-6-13-23/h1-16,26H,19-21H2/b14-9+/t26-/m0/s1.
What are the key properties of (1S)-1-(2-phenylethynyl)-2-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-1H-isoquinoline?
(1S)-1-(2-phenylethynyl)-2-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 349.48 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-phenylethynyl)-2-[(E)-3-phenylprop-2-enyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 162401061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).