2-[(7-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide

C28H30N2O2 — CID 10048123

IUPAC2-[(7-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide
SMILESCC1c2cc(O)ccc2CCN1Cc1ccccc1C(=O)NCC/C=C/c1ccccc1
InChIInChI=1S/C28H30N2O2/c1-21-27-19-25(31)15-14-23(27)16-18-30(21)20-24-12-5-6-13-26(24)28(32)29-17-8-7-11-22-9-3-2-4-10-22/h2-7,9-15,19,21,31H,8,16-18,20H2,1H3,(H,29,32)/b11-7+
InChIKeyRRGITTGLGFGTJZ-YRNVUSSQSA-N
MW426.56 g/mol
LogP5.34
Rot. Bonds7

About 2-[(7-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide

2-[(7-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide (PubChem CID 10048123) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 2-[(7-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide.

Molecular Properties

Compound Name2-[(7-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide
PubChem CID10048123
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Name2-[(7-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide
SMILESCC1c2cc(O)ccc2CCN1Cc1ccccc1C(=O)NCC/C=C/c1ccccc1
InChIInChI=1S/C28H30N2O2/c1-21-27-19-25(31)15-14-23(27)16-18-30(21)20-24-12-5-6-13-26(24)28(32)29-17-8-7-11-22-9-3-2-4-10-22/h2-7,9-15,19,21,31H,8,16-18,20H2,1H3,(H,29,32)/b11-7+
InChIKeyRRGITTGLGFGTJZ-YRNVUSSQSA-N
XLogP5.34
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide?
The IUPAC name of 2-[(7-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide (CID 10048123) is 2-[(7-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide.
What is the SMILES notation for 2-[(7-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide?
The canonical SMILES for 2-[(7-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide is CC1c2cc(O)ccc2CCN1Cc1ccccc1C(=O)NCC/C=C/c1ccccc1.
What is the InChIKey of 2-[(7-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide?
The InChIKey is RRGITTGLGFGTJZ-YRNVUSSQSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-21-27-19-25(31)15-14-23(27)16-18-30(21)20-24-12-5-6-13-26(24)28(32)29-17-8-7-11-22-9-3-2-4-10-22/h2-7,9-15,19,21,31H,8,16-18,20H2,1H3,(H,29,32)/b11-7+.
What are the key properties of 2-[(7-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide?
2-[(7-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide has a molecular weight of 426.56 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide is sourced from PubChem (CID 10048123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).