1-[7-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C23H24N2O3 — CID 172889249

About 1-[7-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

1-[7-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 172889249) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-[7-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[7-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
• PubChem CID: 172889249
• Molecular Formula: C23H24N2O3
• Molecular Weight: 376.46 g/mol
• Exact Mass: 376.18
• IUPAC Name: 1-[7-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCc2ccc(C(=O)N3CCc4c(cccc4OC)C3)cc2C1
• InChI: InChI=1S/C23H24N2O3/c1-3-22(26)24-11-9-16-7-8-17(13-19(16)15-24)23(27)25-12-10-20-18(14-25)5-4-6-21(20)28-2/h3-8,13H,1,9-12,14-15H2,2H3
• InChIKey: FJZPFXOGPXIHBD-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.46
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[7-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 172889249) is 1-[7-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[7-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[7-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is C=CC(=O)N1CCc2ccc(C(=O)N3CCc4c(cccc4OC)C3)cc2C1.

What is the InChIKey of 1-[7-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?

The InChIKey is FJZPFXOGPXIHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-3-22(26)24-11-9-16-7-8-17(13-19(16)15-24)23(27)25-12-10-20-18(14-25)5-4-6-21(20)28-2/h3-8,13H,1,9-12,14-15H2,2H3.

What are the key properties of 1-[7-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?

1-[7-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 376.46 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 172889249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).