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

C33H33N3O4 — CID 98422077

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

N-benzyl-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-1,3-oxazole-4-carboxamide (PubChem CID 98422077) has the molecular formula C33H33N3O4 and a molecular weight of 535.64 g/mol. Its IUPAC name is N-benzyl-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-1,3-oxazole-4-carboxamide
• PubChem CID: 98422077
• Molecular Formula: C33H33N3O4
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.25
• IUPAC Name: N-benzyl-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-1,3-oxazole-4-carboxamide
• SMILES: Cc1cccc([C@@H]2c3cc(OCc4nc(C(=O)N(C)Cc5ccccc5)co4)ccc3CCN2C(=O)C2CC2)c1
• InChI: InChI=1S/C33H33N3O4/c1-22-7-6-10-26(17-22)31-28-18-27(14-13-24(28)15-16-36(31)32(37)25-11-12-25)39-21-30-34-29(20-40-30)33(38)35(2)19-23-8-4-3-5-9-23/h3-10,13-14,17-18,20,25,31H,11-12,15-16,19,21H2,1-2H3/t31-/m1/s1
• InChIKey: DEOUQAQGFXZHED-WJOKGBTCSA-N
• XLogP: 5.72
• TPSA: 75.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-benzyl-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-1,3-oxazole-4-carboxamide (CID 98422077) is N-benzyl-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for N-benzyl-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-1,3-oxazole-4-carboxamide is Cc1cccc([C@@H]2c3cc(OCc4nc(C(=O)N(C)Cc5ccccc5)co4)ccc3CCN2C(=O)C2CC2)c1.

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

The InChIKey is DEOUQAQGFXZHED-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H33N3O4/c1-22-7-6-10-26(17-22)31-28-18-27(14-13-24(28)15-16-36(31)32(37)25-11-12-25)39-21-30-34-29(20-40-30)33(38)35(2)19-23-8-4-3-5-9-23/h3-10,13-14,17-18,20,25,31H,11-12,15-16,19,21H2,1-2H3/t31-/m1/s1.

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

N-benzyl-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-1,3-oxazole-4-carboxamide has a molecular weight of 535.64 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 98422077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).