N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C27H26N2O5 — CID 55396394

About N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55396394) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 55396394
• Molecular Formula: C27H26N2O5
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.18
• IUPAC Name: N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CCOc1cccc2cc(C(C)NC(=O)C3Cc4ccccc4CN3C(=O)c3ccco3)oc12
• InChI: InChI=1S/C27H26N2O5/c1-3-32-22-11-6-10-19-15-24(34-25(19)22)17(2)28-26(30)21-14-18-8-4-5-9-20(18)16-29(21)27(31)23-12-7-13-33-23/h4-13,15,17,21H,3,14,16H2,1-2H3,(H,28,30)
• InChIKey: VEIDJIFHXFILRL-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 84.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.51
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55396394) is N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCOc1cccc2cc(C(C)NC(=O)C3Cc4ccccc4CN3C(=O)c3ccco3)oc12.

What is the InChIKey of N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is VEIDJIFHXFILRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-3-32-22-11-6-10-19-15-24(34-25(19)22)17(2)28-26(30)21-14-18-8-4-5-9-20(18)16-29(21)27(31)23-12-7-13-33-23/h4-13,15,17,21H,3,14,16H2,1-2H3,(H,28,30).

What are the key properties of N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 458.51 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55396394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).