N-[2-(dimethylamino)ethyl]-5-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide

C30H36FN3O4 — CID 46058616

About N-[2-(dimethylamino)ethyl]-5-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide

N-[2-(dimethylamino)ethyl]-5-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide (PubChem CID 46058616) has the molecular formula C30H36FN3O4 and a molecular weight of 521.63 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-5-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-5-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
• PubChem CID: 46058616
• Molecular Formula: C30H36FN3O4
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.27
• IUPAC Name: N-[2-(dimethylamino)ethyl]-5-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
• SMILES: CC(C)CC(=O)N1CCc2ccc(OCc3ccc(C(=O)NCCN(C)C)o3)cc2C1c1ccc(F)cc1
• InChI: InChI=1S/C30H36FN3O4/c1-20(2)17-28(35)34-15-13-21-7-10-24(18-26(21)29(34)22-5-8-23(31)9-6-22)37-19-25-11-12-27(38-25)30(36)32-14-16-33(3)4/h5-12,18,20,29H,13-17,19H2,1-4H3,(H,32,36)
• InChIKey: RMGAIIRJOLDELW-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 75.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-5-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-5-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide (CID 46058616) is N-[2-(dimethylamino)ethyl]-5-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-5-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-5-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide is CC(C)CC(=O)N1CCc2ccc(OCc3ccc(C(=O)NCCN(C)C)o3)cc2C1c1ccc(F)cc1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-5-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide?

The InChIKey is RMGAIIRJOLDELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O4/c1-20(2)17-28(35)34-15-13-21-7-10-24(18-26(21)29(34)22-5-8-23(31)9-6-22)37-19-25-11-12-27(38-25)30(36)32-14-16-33(3)4/h5-12,18,20,29H,13-17,19H2,1-4H3,(H,32,36).

What are the key properties of N-[2-(dimethylamino)ethyl]-5-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide?

N-[2-(dimethylamino)ethyl]-5-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide has a molecular weight of 521.63 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-5-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide is sourced from PubChem (CID 46058616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).