N-(2-methoxyethyl)-5-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide

C28H32N2O5 — CID 46058677

About N-(2-methoxyethyl)-5-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide

N-(2-methoxyethyl)-5-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide (PubChem CID 46058677) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is N-(2-methoxyethyl)-5-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-5-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
• PubChem CID: 46058677
• Molecular Formula: C28H32N2O5
• Molecular Weight: 476.57 g/mol
• Exact Mass: 476.23
• IUPAC Name: N-(2-methoxyethyl)-5-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
• SMILES: COCCNC(=O)c1ccc(COc2ccc3c(c2)C(c2ccccc2)N(C(=O)C(C)C)CC3)o1
• InChI: InChI=1S/C28H32N2O5/c1-19(2)28(32)30-15-13-20-9-10-22(17-24(20)26(30)21-7-5-4-6-8-21)34-18-23-11-12-25(35-23)27(31)29-14-16-33-3/h4-12,17,19,26H,13-16,18H2,1-3H3,(H,29,31)
• InChIKey: AOFPASZKMQSCPH-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.57
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-5-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide?

The IUPAC name of N-(2-methoxyethyl)-5-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide (CID 46058677) is N-(2-methoxyethyl)-5-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide.

What is the SMILES notation for N-(2-methoxyethyl)-5-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide?

The canonical SMILES for N-(2-methoxyethyl)-5-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide is COCCNC(=O)c1ccc(COc2ccc3c(c2)C(c2ccccc2)N(C(=O)C(C)C)CC3)o1.

What is the InChIKey of N-(2-methoxyethyl)-5-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide?

The InChIKey is AOFPASZKMQSCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-19(2)28(32)30-15-13-20-9-10-22(17-24(20)26(30)21-7-5-4-6-8-21)34-18-23-11-12-25(35-23)27(31)29-14-16-33-3/h4-12,17,19,26H,13-16,18H2,1-3H3,(H,29,31).

What are the key properties of N-(2-methoxyethyl)-5-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide?

N-(2-methoxyethyl)-5-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide has a molecular weight of 476.57 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-5-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide is sourced from PubChem (CID 46058677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).