1-[(4S)-7-(2-methylpropoxy)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C22H25NO2 — CID 164785800

About 1-[(4S)-7-(2-methylpropoxy)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

1-[(4S)-7-(2-methylpropoxy)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 164785800) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[(4S)-7-(2-methylpropoxy)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4S)-7-(2-methylpropoxy)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
• PubChem CID: 164785800
• Molecular Formula: C22H25NO2
• Molecular Weight: 335.45 g/mol
• Exact Mass: 335.19
• IUPAC Name: 1-[(4S)-7-(2-methylpropoxy)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1Cc2cc(OCC(C)C)ccc2[C@H](c2ccccc2)C1
• InChI: InChI=1S/C22H25NO2/c1-4-22(24)23-13-18-12-19(25-15-16(2)3)10-11-20(18)21(14-23)17-8-6-5-7-9-17/h4-12,16,21H,1,13-15H2,2-3H3/t21-/m0/s1
• InChIKey: IJHDBYJIRUOTIC-NRFANRHFSA-N
• XLogP: 4.38
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.45
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-7-(2-methylpropoxy)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[(4S)-7-(2-methylpropoxy)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 164785800) is 1-[(4S)-7-(2-methylpropoxy)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(4S)-7-(2-methylpropoxy)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(4S)-7-(2-methylpropoxy)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is C=CC(=O)N1Cc2cc(OCC(C)C)ccc2[C@H](c2ccccc2)C1.

What is the InChIKey of 1-[(4S)-7-(2-methylpropoxy)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?

The InChIKey is IJHDBYJIRUOTIC-NRFANRHFSA-N. The full InChI is InChI=1S/C22H25NO2/c1-4-22(24)23-13-18-12-19(25-15-16(2)3)10-11-20(18)21(14-23)17-8-6-5-7-9-17/h4-12,16,21H,1,13-15H2,2-3H3/t21-/m0/s1.

What are the key properties of 1-[(4S)-7-(2-methylpropoxy)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?

1-[(4S)-7-(2-methylpropoxy)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 335.45 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-7-(2-methylpropoxy)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 164785800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).