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

C31H36N2O4 — CID 46059014

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

5-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propylfuran-2-carboxamide (PubChem CID 46059014) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is 5-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propylfuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propylfuran-2-carboxamide
• PubChem CID: 46059014
• Molecular Formula: C31H36N2O4
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.27
• IUPAC Name: 5-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propylfuran-2-carboxamide
• SMILES: CCCNC(=O)c1ccc(COc2ccc3c(c2)C(c2cccc(C)c2)N(C(=O)C2CCCC2)CC3)o1
• InChI: InChI=1S/C31H36N2O4/c1-3-16-32-30(34)28-14-13-26(37-28)20-36-25-12-11-22-15-17-33(31(35)23-8-4-5-9-23)29(27(22)19-25)24-10-6-7-21(2)18-24/h6-7,10-14,18-19,23,29H,3-5,8-9,15-17,20H2,1-2H3,(H,32,34)
• InChIKey: JDYACXCWQBQEAH-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propylfuran-2-carboxamide (CID 46059014) is 5-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propylfuran-2-carboxamide.

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

The canonical SMILES for 5-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propylfuran-2-carboxamide is CCCNC(=O)c1ccc(COc2ccc3c(c2)C(c2cccc(C)c2)N(C(=O)C2CCCC2)CC3)o1.

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

The InChIKey is JDYACXCWQBQEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O4/c1-3-16-32-30(34)28-14-13-26(37-28)20-36-25-12-11-22-15-17-33(31(35)23-8-4-5-9-23)29(27(22)19-25)24-10-6-7-21(2)18-24/h6-7,10-14,18-19,23,29H,3-5,8-9,15-17,20H2,1-2H3,(H,32,34).

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

5-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propylfuran-2-carboxamide has a molecular weight of 500.64 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propylfuran-2-carboxamide is sourced from PubChem (CID 46059014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).