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

C35H36N2O5 — CID 42860974

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

5-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methoxyphenyl)furan-2-carboxamide (PubChem CID 42860974) has the molecular formula C35H36N2O5 and a molecular weight of 564.68 g/mol. Its IUPAC name is 5-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methoxyphenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methoxyphenyl)furan-2-carboxamide
• PubChem CID: 42860974
• Molecular Formula: C35H36N2O5
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.26
• IUPAC Name: 5-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methoxyphenyl)furan-2-carboxamide
• SMILES: COc1ccc(NC(=O)c2ccc(COc3ccc4c(c3)C(c3ccc(C)cc3)N(C(=O)C3CCCC3)CC4)o2)cc1
• InChI: InChI=1S/C35H36N2O5/c1-23-7-9-25(10-8-23)33-31-21-29(14-11-24(31)19-20-37(33)35(39)26-5-3-4-6-26)41-22-30-17-18-32(42-30)34(38)36-27-12-15-28(40-2)16-13-27/h7-18,21,26,33H,3-6,19-20,22H2,1-2H3,(H,36,38)
• InChIKey: KJEKROJECULBOA-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methoxyphenyl)furan-2-carboxamide (CID 42860974) is 5-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methoxyphenyl)furan-2-carboxamide.

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

The canonical SMILES for 5-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methoxyphenyl)furan-2-carboxamide is COc1ccc(NC(=O)c2ccc(COc3ccc4c(c3)C(c3ccc(C)cc3)N(C(=O)C3CCCC3)CC4)o2)cc1.

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

The InChIKey is KJEKROJECULBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O5/c1-23-7-9-25(10-8-23)33-31-21-29(14-11-24(31)19-20-37(33)35(39)26-5-3-4-6-26)41-22-30-17-18-32(42-30)34(38)36-27-12-15-28(40-2)16-13-27/h7-18,21,26,33H,3-6,19-20,22H2,1-2H3,(H,36,38).

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

5-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methoxyphenyl)furan-2-carboxamide has a molecular weight of 564.68 g/mol, XLogP of 7.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methoxyphenyl)furan-2-carboxamide is sourced from PubChem (CID 42860974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).