N-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide

C28H35N3O3 — CID 42841539

About N-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide

N-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide (PubChem CID 42841539) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide
• PubChem CID: 42841539
• Molecular Formula: C28H35N3O3
• Molecular Weight: 461.61 g/mol
• Exact Mass: 461.27
• IUPAC Name: N-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide
• SMILES: COCCCN(Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1)C(=O)CC(C)C
• InChI: InChI=1S/C28H35N3O3/c1-21(2)18-26(32)30(15-9-17-33-3)20-25-27(23-11-5-4-6-12-23)29-34-28(25)31-16-14-22-10-7-8-13-24(22)19-31/h4-8,10-13,21H,9,14-20H2,1-3H3
• InChIKey: QZRSPZLXWGDBKQ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 58.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.61
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide?

The IUPAC name of N-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide (CID 42841539) is N-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide.

What is the SMILES notation for N-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide?

The canonical SMILES for N-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide is COCCCN(Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1)C(=O)CC(C)C.

What is the InChIKey of N-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide?

The InChIKey is QZRSPZLXWGDBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-21(2)18-26(32)30(15-9-17-33-3)20-25-27(23-11-5-4-6-12-23)29-34-28(25)31-16-14-22-10-7-8-13-24(22)19-31/h4-8,10-13,21H,9,14-20H2,1-3H3.

What are the key properties of N-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide?

N-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide has a molecular weight of 461.61 g/mol, XLogP of 5.32, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]-N-(3-methoxypropyl)-3-methylbutanamide is sourced from PubChem (CID 42841539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).