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

C34H34N2O4 — CID 42861254

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

5-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]furan-2-carboxamide (PubChem CID 42861254) has the molecular formula C34H34N2O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is 5-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]furan-2-carboxamide
• PubChem CID: 42861254
• Molecular Formula: C34H34N2O4
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.25
• IUPAC Name: 5-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]furan-2-carboxamide
• SMILES: Cc1ccc(C2c3cc(OCc4ccc(C(=O)NCc5cccc(C)c5)o4)ccc3CCN2C(=O)C2CC2)cc1
• InChI: InChI=1S/C34H34N2O4/c1-22-6-8-26(9-7-22)32-30-19-28(13-12-25(30)16-17-36(32)34(38)27-10-11-27)39-21-29-14-15-31(40-29)33(37)35-20-24-5-3-4-23(2)18-24/h3-9,12-15,18-19,27,32H,10-11,16-17,20-21H2,1-2H3,(H,35,37)
• InChIKey: WMULPVMQAGEFQN-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]furan-2-carboxamide (CID 42861254) is 5-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]furan-2-carboxamide.

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

The canonical SMILES for 5-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]furan-2-carboxamide is Cc1ccc(C2c3cc(OCc4ccc(C(=O)NCc5cccc(C)c5)o4)ccc3CCN2C(=O)C2CC2)cc1.

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

The InChIKey is WMULPVMQAGEFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O4/c1-22-6-8-26(9-7-22)32-30-19-28(13-12-25(30)16-17-36(32)34(38)27-10-11-27)39-21-29-14-15-31(40-29)33(37)35-20-24-5-3-4-23(2)18-24/h3-9,12-15,18-19,27,32H,10-11,16-17,20-21H2,1-2H3,(H,35,37).

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

5-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]furan-2-carboxamide has a molecular weight of 534.66 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]furan-2-carboxamide is sourced from PubChem (CID 42861254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).