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

C33H32N2O5 — CID 46058992

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

5-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methoxyphenyl)furan-2-carboxamide (PubChem CID 46058992) has the molecular formula C33H32N2O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is 5-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methoxyphenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methoxyphenyl)furan-2-carboxamide
• PubChem CID: 46058992
• Molecular Formula: C33H32N2O5
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.23
• IUPAC Name: 5-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methoxyphenyl)furan-2-carboxamide
• SMILES: COc1ccc(NC(=O)c2ccc(COc3ccc4c(c3)C(c3cccc(C)c3)N(C(=O)C3CC3)CC4)o2)cc1
• InChI: InChI=1S/C33H32N2O5/c1-21-4-3-5-24(18-21)31-29-19-27(11-8-22(29)16-17-35(31)33(37)23-6-7-23)39-20-28-14-15-30(40-28)32(36)34-25-9-12-26(38-2)13-10-25/h3-5,8-15,18-19,23,31H,6-7,16-17,20H2,1-2H3,(H,34,36)
• InChIKey: RHTCBFPCAZXFMN-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 81.01 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	536.63
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methoxyphenyl)furan-2-carboxamide (CID 46058992) is 5-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methoxyphenyl)furan-2-carboxamide.

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

The canonical SMILES for 5-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methoxyphenyl)furan-2-carboxamide is COc1ccc(NC(=O)c2ccc(COc3ccc4c(c3)C(c3cccc(C)c3)N(C(=O)C3CC3)CC4)o2)cc1.

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

The InChIKey is RHTCBFPCAZXFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O5/c1-21-4-3-5-24(18-21)31-29-19-27(11-8-22(29)16-17-35(31)33(37)23-6-7-23)39-20-28-14-15-30(40-28)32(36)34-25-9-12-26(38-2)13-10-25/h3-5,8-15,18-19,23,31H,6-7,16-17,20H2,1-2H3,(H,34,36).

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

5-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methoxyphenyl)furan-2-carboxamide has a molecular weight of 536.63 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methoxyphenyl)furan-2-carboxamide is sourced from PubChem (CID 46058992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).