N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]benzamide

C30H31N3O3 — CID 20916620

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]benzamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]benzamide (PubChem CID 20916620) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]benzamide
• PubChem CID: 20916620
• Molecular Formula: C30H31N3O3
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.24
• IUPAC Name: N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]benzamide
• SMILES: Cc1oc(-c2ccc(C(=O)NCCCN3CCc4ccccc4C3)cc2)nc1COc1ccccc1
• InChI: InChI=1S/C30H31N3O3/c1-22-28(21-35-27-10-3-2-4-11-27)32-30(36-22)25-14-12-24(13-15-25)29(34)31-17-7-18-33-19-16-23-8-5-6-9-26(23)20-33/h2-6,8-15H,7,16-21H2,1H3,(H,31,34)
• InChIKey: BZPXBSCBZIUUCB-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]benzamide?

The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]benzamide (CID 20916620) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]benzamide.

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

The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]benzamide is Cc1oc(-c2ccc(C(=O)NCCCN3CCc4ccccc4C3)cc2)nc1COc1ccccc1.

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

The InChIKey is BZPXBSCBZIUUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-22-28(21-35-27-10-3-2-4-11-27)32-30(36-22)25-14-12-24(13-15-25)29(34)31-17-7-18-33-19-16-23-8-5-6-9-26(23)20-33/h2-6,8-15H,7,16-21H2,1H3,(H,31,34).

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]benzamide has a molecular weight of 481.60 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]benzamide is sourced from PubChem (CID 20916620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).