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

C34H37N3O4 — CID 46058756

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

5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide (PubChem CID 46058756) has the molecular formula C34H37N3O4 and a molecular weight of 551.69 g/mol. Its IUPAC name is 5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide
• PubChem CID: 46058756
• Molecular Formula: C34H37N3O4
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.28
• IUPAC Name: 5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide
• SMILES: Cc1ccc(C2c3cc(OCc4ccc(C(=O)NCCc5ccccn5)o4)ccc3CCN2C(=O)CC(C)C)cc1
• InChI: InChI=1S/C34H37N3O4/c1-23(2)20-32(38)37-19-16-25-11-12-28(21-30(25)33(37)26-9-7-24(3)8-10-26)40-22-29-13-14-31(41-29)34(39)36-18-15-27-6-4-5-17-35-27/h4-14,17,21,23,33H,15-16,18-20,22H2,1-3H3,(H,36,39)
• InChIKey: XFPQDDRBCKJADI-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 84.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide (CID 46058756) is 5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide.

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

The canonical SMILES for 5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide is Cc1ccc(C2c3cc(OCc4ccc(C(=O)NCCc5ccccn5)o4)ccc3CCN2C(=O)CC(C)C)cc1.

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

The InChIKey is XFPQDDRBCKJADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O4/c1-23(2)20-32(38)37-19-16-25-11-12-28(21-30(25)33(37)26-9-7-24(3)8-10-26)40-22-29-13-14-31(41-29)34(39)36-18-15-27-6-4-5-17-35-27/h4-14,17,21,23,33H,15-16,18-20,22H2,1-3H3,(H,36,39).

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

5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide has a molecular weight of 551.69 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide is sourced from PubChem (CID 46058756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).