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

C33H29N3O5 — CID 98416856

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

N-benzyl-2-[[(1R)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide (PubChem CID 98416856) has the molecular formula C33H29N3O5 and a molecular weight of 547.61 g/mol. Its IUPAC name is N-benzyl-2-[[(1R)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-2-[[(1R)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 98416856
• Molecular Formula: C33H29N3O5
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.21
• IUPAC Name: N-benzyl-2-[[(1R)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
• SMILES: Cc1cccc([C@@H]2c3cc(OCc4nc(C(=O)NCc5ccccc5)co4)ccc3CCN2C(=O)c2ccco2)c1
• InChI: InChI=1S/C33H29N3O5/c1-22-7-5-10-25(17-22)31-27-18-26(13-12-24(27)14-15-36(31)33(38)29-11-6-16-39-29)40-21-30-35-28(20-41-30)32(37)34-19-23-8-3-2-4-9-23/h2-13,16-18,20,31H,14-15,19,21H2,1H3,(H,34,37)/t31-/m1/s1
• InChIKey: VDCUUPVOXZYMOY-WJOKGBTCSA-N
• XLogP: 5.87
• TPSA: 97.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-benzyl-2-[[(1R)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide (CID 98416856) is N-benzyl-2-[[(1R)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for N-benzyl-2-[[(1R)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide is Cc1cccc([C@@H]2c3cc(OCc4nc(C(=O)NCc5ccccc5)co4)ccc3CCN2C(=O)c2ccco2)c1.

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

The InChIKey is VDCUUPVOXZYMOY-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H29N3O5/c1-22-7-5-10-25(17-22)31-27-18-26(13-12-24(27)14-15-36(31)33(38)29-11-6-16-39-29)40-21-30-35-28(20-41-30)32(37)34-19-23-8-3-2-4-9-23/h2-13,16-18,20,31H,14-15,19,21H2,1H3,(H,34,37)/t31-/m1/s1.

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

N-benzyl-2-[[(1R)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 547.61 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[[(1R)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 98416856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).