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

C33H32N2O4 — CID 93336076

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

N-benzyl-5-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide (PubChem CID 93336076) has the molecular formula C33H32N2O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is N-benzyl-5-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-5-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
• PubChem CID: 93336076
• Molecular Formula: C33H32N2O4
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.24
• IUPAC Name: N-benzyl-5-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
• SMILES: Cc1ccc([C@@H]2c3cc(OCc4ccc(C(=O)NCc5ccccc5)o4)ccc3CCN2C(=O)C2CC2)cc1
• InChI: InChI=1S/C33H32N2O4/c1-22-7-9-25(10-8-22)31-29-19-27(14-13-24(29)17-18-35(31)33(37)26-11-12-26)38-21-28-15-16-30(39-28)32(36)34-20-23-5-3-2-4-6-23/h2-10,13-16,19,26,31H,11-12,17-18,20-21H2,1H3,(H,34,36)/t31-/m1/s1
• InChIKey: YYSJLYPPFYDMMR-WJOKGBTCSA-N
• XLogP: 5.98
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-benzyl-5-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide (CID 93336076) is N-benzyl-5-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide.

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

The canonical SMILES for N-benzyl-5-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide is Cc1ccc([C@@H]2c3cc(OCc4ccc(C(=O)NCc5ccccc5)o4)ccc3CCN2C(=O)C2CC2)cc1.

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

The InChIKey is YYSJLYPPFYDMMR-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H32N2O4/c1-22-7-9-25(10-8-22)31-29-19-27(14-13-24(29)17-18-35(31)33(37)26-11-12-26)38-21-28-15-16-30(39-28)32(36)34-20-23-5-3-2-4-6-23/h2-10,13-16,19,26,31H,11-12,17-18,20-21H2,1H3,(H,34,36)/t31-/m1/s1.

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

N-benzyl-5-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide has a molecular weight of 520.63 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-5-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide is sourced from PubChem (CID 93336076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).