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

C33H34N2O5 — CID 42860973

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

5-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide (PubChem CID 42860973) has the molecular formula C33H34N2O5 and a molecular weight of 538.64 g/mol. Its IUPAC name is 5-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide
• PubChem CID: 42860973
• Molecular Formula: C33H34N2O5
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.25
• IUPAC Name: 5-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide
• SMILES: Cc1ccc(C2c3cc(OCc4ccc(C(=O)NCc5ccco5)o4)ccc3CCN2C(=O)C2CCCC2)cc1
• InChI: InChI=1S/C33H34N2O5/c1-22-8-10-24(11-9-22)31-29-19-26(13-12-23(29)16-17-35(31)33(37)25-5-2-3-6-25)39-21-28-14-15-30(40-28)32(36)34-20-27-7-4-18-38-27/h4,7-15,18-19,25,31H,2-3,5-6,16-17,20-21H2,1H3,(H,34,36)
• InChIKey: YDWURUNXOSCYKJ-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 84.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	6.35
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-(furan-2-ylmethyl)furan-2-carboxamide?

The IUPAC name of 5-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide (CID 42860973) is 5-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide.

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

The canonical SMILES for 5-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide is Cc1ccc(C2c3cc(OCc4ccc(C(=O)NCc5ccco5)o4)ccc3CCN2C(=O)C2CCCC2)cc1.

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

The InChIKey is YDWURUNXOSCYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O5/c1-22-8-10-24(11-9-22)31-29-19-26(13-12-23(29)16-17-35(31)33(37)25-5-2-3-6-25)39-21-28-14-15-30(40-28)32(36)34-20-27-7-4-18-38-27/h4,7-15,18-19,25,31H,2-3,5-6,16-17,20-21H2,1H3,(H,34,36).

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

5-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide has a molecular weight of 538.64 g/mol, XLogP of 6.35, 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-(furan-2-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 42860973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).