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

C27H28N2O2 — CID 23544201

IUPAC2-[(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide
SMILESO=C(NCC/C=C/c1ccccc1)c1ccccc1CN1CCc2ccc(O)cc2C1
InChIInChI=1S/C27H28N2O2/c30-25-14-13-22-15-17-29(20-24(22)18-25)19-23-11-4-5-12-26(23)27(31)28-16-7-6-10-21-8-2-1-3-9-21/h1-6,8-14,18,30H,7,15-17,19-20H2,(H,28,31)/b10-6+
InChIKeyLKEWOJMGTPDGIX-UXBLZVDNSA-N
MW412.53 g/mol
LogP4.78
Rot. Bonds7

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

2-[(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide (PubChem CID 23544201) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide.

Molecular Properties

Compound Name2-[(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide
PubChem CID23544201
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name2-[(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide
SMILESO=C(NCC/C=C/c1ccccc1)c1ccccc1CN1CCc2ccc(O)cc2C1
InChIInChI=1S/C27H28N2O2/c30-25-14-13-22-15-17-29(20-24(22)18-25)19-23-11-4-5-12-26(23)27(31)28-16-7-6-10-21-8-2-1-3-9-21/h1-6,8-14,18,30H,7,15-17,19-20H2,(H,28,31)/b10-6+
InChIKeyLKEWOJMGTPDGIX-UXBLZVDNSA-N
XLogP4.78
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide?
The IUPAC name of 2-[(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide (CID 23544201) is 2-[(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide.
What is the SMILES notation for 2-[(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide?
The canonical SMILES for 2-[(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide is O=C(NCC/C=C/c1ccccc1)c1ccccc1CN1CCc2ccc(O)cc2C1.
What is the InChIKey of 2-[(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide?
The InChIKey is LKEWOJMGTPDGIX-UXBLZVDNSA-N. The full InChI is InChI=1S/C27H28N2O2/c30-25-14-13-22-15-17-29(20-24(22)18-25)19-23-11-4-5-12-26(23)27(31)28-16-7-6-10-21-8-2-1-3-9-21/h1-6,8-14,18,30H,7,15-17,19-20H2,(H,28,31)/b10-6+.
What are the key properties of 2-[(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide?
2-[(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide has a molecular weight of 412.53 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide is sourced from PubChem (CID 23544201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).