5-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide

C36H51N3O6S — CID 122430048

About 5-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide

5-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide (PubChem CID 122430048) has the molecular formula C36H51N3O6S and a molecular weight of 653.89 g/mol. Its IUPAC name is 5-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide
• PubChem CID: 122430048
• Molecular Formula: C36H51N3O6S
• Molecular Weight: 653.89 g/mol
• Exact Mass: 653.35
• IUPAC Name: 5-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide
• SMILES: CCCCOc1cc(OCCCC)c(C(C)C)cc1-c1onc(C(=O)NCC)c1-c1ccc2c(c1)CCN(CCS(=O)(=O)CC)C2
• InChI: InChI=1S/C36H51N3O6S/c1-7-11-18-43-31-23-32(44-19-12-8-2)30(22-29(31)25(5)6)35-33(34(38-45-35)36(40)37-9-3)27-13-14-28-24-39(16-15-26(28)21-27)17-20-46(41,42)10-4/h13-14,21-23,25H,7-12,15-20,24H2,1-6H3,(H,37,40)
• InChIKey: PJAOCEKOOVLUQZ-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 110.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.89
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide (CID 122430048) is 5-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide is CCCCOc1cc(OCCCC)c(C(C)C)cc1-c1onc(C(=O)NCC)c1-c1ccc2c(c1)CCN(CCS(=O)(=O)CC)C2.

What is the InChIKey of 5-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide?

The InChIKey is PJAOCEKOOVLUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N3O6S/c1-7-11-18-43-31-23-32(44-19-12-8-2)30(22-29(31)25(5)6)35-33(34(38-45-35)36(40)37-9-3)27-13-14-28-24-39(16-15-26(28)21-27)17-20-46(41,42)10-4/h13-14,21-23,25H,7-12,15-20,24H2,1-6H3,(H,37,40).

What are the key properties of 5-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide?

5-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 653.89 g/mol, XLogP of 7.03, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-dibutoxy-5-propan-2-ylphenyl)-N-ethyl-4-[2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 122430048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).