5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)furan-2-carboxamide

C29H34N2O4 — CID 46058971

About 5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)furan-2-carboxamide

5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)furan-2-carboxamide (PubChem CID 46058971) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is 5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)furan-2-carboxamide
• PubChem CID: 46058971
• Molecular Formula: C29H34N2O4
• Molecular Weight: 474.60 g/mol
• Exact Mass: 474.25
• IUPAC Name: 5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)furan-2-carboxamide
• SMILES: CCC(=O)N1CCc2ccc(OCc3ccc(C(=O)NCC(C)C)o3)cc2C1c1cccc(C)c1
• InChI: InChI=1S/C29H34N2O4/c1-5-27(32)31-14-13-21-9-10-23(16-25(21)28(31)22-8-6-7-20(4)15-22)34-18-24-11-12-26(35-24)29(33)30-17-19(2)3/h6-12,15-16,19,28H,5,13-14,17-18H2,1-4H3,(H,30,33)
• InChIKey: PRQLNOONYFIIOV-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.60
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)furan-2-carboxamide (CID 46058971) is 5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)furan-2-carboxamide.

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

The canonical SMILES for 5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)furan-2-carboxamide is CCC(=O)N1CCc2ccc(OCc3ccc(C(=O)NCC(C)C)o3)cc2C1c1cccc(C)c1.

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

The InChIKey is PRQLNOONYFIIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-5-27(32)31-14-13-21-9-10-23(16-25(21)28(31)22-8-6-7-20(4)15-22)34-18-24-11-12-26(35-24)29(33)30-17-19(2)3/h6-12,15-16,19,28H,5,13-14,17-18H2,1-4H3,(H,30,33).

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

5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)furan-2-carboxamide has a molecular weight of 474.60 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)furan-2-carboxamide is sourced from PubChem (CID 46058971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).