1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenylfuran-2-yl)propan-1-one

C26H29NO4 — CID 18229092

About 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenylfuran-2-yl)propan-1-one

1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenylfuran-2-yl)propan-1-one (PubChem CID 18229092) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenylfuran-2-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenylfuran-2-yl)propan-1-one
• PubChem CID: 18229092
• Molecular Formula: C26H29NO4
• Molecular Weight: 419.52 g/mol
• Exact Mass: 419.21
• IUPAC Name: 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenylfuran-2-yl)propan-1-one
• SMILES: CCOc1cc2c(cc1OCC)CN(C(=O)CCc1ccc(-c3ccccc3)o1)CC2
• InChI: InChI=1S/C26H29NO4/c1-3-29-24-16-20-14-15-27(18-21(20)17-25(24)30-4-2)26(28)13-11-22-10-12-23(31-22)19-8-6-5-7-9-19/h5-10,12,16-17H,3-4,11,13-15,18H2,1-2H3
• InChIKey: RUCXCFCZGBYKEU-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 51.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.52
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenylfuran-2-yl)propan-1-one?

The IUPAC name of 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenylfuran-2-yl)propan-1-one (CID 18229092) is 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenylfuran-2-yl)propan-1-one.

What is the SMILES notation for 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenylfuran-2-yl)propan-1-one?

The canonical SMILES for 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenylfuran-2-yl)propan-1-one is CCOc1cc2c(cc1OCC)CN(C(=O)CCc1ccc(-c3ccccc3)o1)CC2.

What is the InChIKey of 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenylfuran-2-yl)propan-1-one?

The InChIKey is RUCXCFCZGBYKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-3-29-24-16-20-14-15-27(18-21(20)17-25(24)30-4-2)26(28)13-11-22-10-12-23(31-22)19-8-6-5-7-9-19/h5-10,12,16-17H,3-4,11,13-15,18H2,1-2H3.

What are the key properties of 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenylfuran-2-yl)propan-1-one?

1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenylfuran-2-yl)propan-1-one has a molecular weight of 419.52 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenylfuran-2-yl)propan-1-one is sourced from PubChem (CID 18229092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).