N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(1-phenylethyl)-N-(2-trimethylsilylethoxymethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C30H43N3O4SSi — CID 140831135

About N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(1-phenylethyl)-N-(2-trimethylsilylethoxymethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(1-phenylethyl)-N-(2-trimethylsilylethoxymethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 140831135) has the molecular formula C30H43N3O4SSi and a molecular weight of 569.84 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(1-phenylethyl)-N-(2-trimethylsilylethoxymethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

• Compound Name: N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(1-phenylethyl)-N-(2-trimethylsilylethoxymethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• PubChem CID: 140831135
• Molecular Formula: C30H43N3O4SSi
• Molecular Weight: 569.84 g/mol
• Exact Mass: 569.27
• IUPAC Name: N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(1-phenylethyl)-N-(2-trimethylsilylethoxymethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• SMILES: CC(c1ccccc1)N1CCc2ccc(S(=O)(=O)N(COCC[Si](C)(C)C)c3cc(C(C)(C)C)on3)cc2C1
• InChI: InChI=1S/C30H43N3O4SSi/c1-23(24-11-9-8-10-12-24)32-16-15-25-13-14-27(19-26(25)21-32)38(34,35)33(22-36-17-18-39(5,6)7)29-20-28(37-31-29)30(2,3)4/h8-14,19-20,23H,15-18,21-22H2,1-7H3
• InChIKey: REARETRLLIGGGP-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 75.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.84
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(1-phenylethyl)-N-(2-trimethylsilylethoxymethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?

The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(1-phenylethyl)-N-(2-trimethylsilylethoxymethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 140831135) is N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(1-phenylethyl)-N-(2-trimethylsilylethoxymethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(1-phenylethyl)-N-(2-trimethylsilylethoxymethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?

The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(1-phenylethyl)-N-(2-trimethylsilylethoxymethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is CC(c1ccccc1)N1CCc2ccc(S(=O)(=O)N(COCC[Si](C)(C)C)c3cc(C(C)(C)C)on3)cc2C1.

What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(1-phenylethyl)-N-(2-trimethylsilylethoxymethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?

The InChIKey is REARETRLLIGGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O4SSi/c1-23(24-11-9-8-10-12-24)32-16-15-25-13-14-27(19-26(25)21-32)38(34,35)33(22-36-17-18-39(5,6)7)29-20-28(37-31-29)30(2,3)4/h8-14,19-20,23H,15-18,21-22H2,1-7H3.

What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(1-phenylethyl)-N-(2-trimethylsilylethoxymethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?

N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(1-phenylethyl)-N-(2-trimethylsilylethoxymethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 569.84 g/mol, XLogP of 6.60, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(1-phenylethyl)-N-(2-trimethylsilylethoxymethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 140831135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).