(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'}

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

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Related Compounds

2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 56833326
2-(3-phenylprop-2-enyl)-3,4-dihydro-1H-isoquinoline
CID 4021995
2-phenyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinoline
CID 102418039
benzyl 1-[2-(4-phenylphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 154717927
1-[(E)-3-phenylprop-2-enyl]azepane
CID 10867670
1-(3-phenylprop-2-enyl)-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)piperazine
CID 54200816
1-(3-phenylprop-2-enyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 71379396
2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline
CID 175531941
1-(2,3-dihydro-1H-inden-2-yl)-4-(3-phenylprop-2-enyl)piperazine
CID 23940986
2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;trihydrochloride
CID 70361738
methyl (1R)-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122404193
(1S)-1-hex-1-ynyl-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 154718084

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).