N-[2-[2-[2-[[6-ethoxy-3-(3-ethoxyanilino)-1,2-dihydroindeno[1,2-c]pyrazol-7-yl]oxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C36H48N6O7S — CID 91188850

About N-[2-[2-[2-[[6-ethoxy-3-(3-ethoxyanilino)-1,2-dihydroindeno[1,2-c]pyrazol-7-yl]oxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

N-[2-[2-[2-[[6-ethoxy-3-(3-ethoxyanilino)-1,2-dihydroindeno[1,2-c]pyrazol-7-yl]oxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 91188850) has the molecular formula C36H48N6O7S and a molecular weight of 708.88 g/mol. Its IUPAC name is N-[2-[2-[2-[[6-ethoxy-3-(3-ethoxyanilino)-1,2-dihydroindeno[1,2-c]pyrazol-7-yl]oxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[[6-ethoxy-3-(3-ethoxyanilino)-1,2-dihydroindeno[1,2-c]pyrazol-7-yl]oxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• PubChem CID: 91188850
• Molecular Formula: C36H48N6O7S
• Molecular Weight: 708.88 g/mol
• Exact Mass: 708.33
• IUPAC Name: N-[2-[2-[2-[[6-ethoxy-3-(3-ethoxyanilino)-1,2-dihydroindeno[1,2-c]pyrazol-7-yl]oxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• SMILES: CCOc1cccc(Nc2[nH][nH]c3c4cc(OCCOCCOCCNC(=O)CCCCC5SCC6NC(=O)NC65)c(OCC)cc4cc2-3)c1
• InChI: InChI=1S/C36H48N6O7S/c1-3-47-25-9-7-8-24(20-25)38-35-27-18-23-19-29(48-4-2)30(21-26(23)33(27)41-42-35)49-17-16-46-15-14-45-13-12-37-32(43)11-6-5-10-31-34-28(22-50-31)39-36(44)40-34/h7-9,18-21,28,31,34,38,41-42H,3-6,10-17,22H2,1-2H3,(H,37,43)(H2,39,40,44)
• InChIKey: SUDOMWUMWLUIOO-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 159.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.88
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[6-ethoxy-3-(3-ethoxyanilino)-1,2-dihydroindeno[1,2-c]pyrazol-7-yl]oxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The IUPAC name of N-[2-[2-[2-[[6-ethoxy-3-(3-ethoxyanilino)-1,2-dihydroindeno[1,2-c]pyrazol-7-yl]oxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 91188850) is N-[2-[2-[2-[[6-ethoxy-3-(3-ethoxyanilino)-1,2-dihydroindeno[1,2-c]pyrazol-7-yl]oxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

What is the SMILES notation for N-[2-[2-[2-[[6-ethoxy-3-(3-ethoxyanilino)-1,2-dihydroindeno[1,2-c]pyrazol-7-yl]oxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The canonical SMILES for N-[2-[2-[2-[[6-ethoxy-3-(3-ethoxyanilino)-1,2-dihydroindeno[1,2-c]pyrazol-7-yl]oxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is CCOc1cccc(Nc2[nH][nH]c3c4cc(OCCOCCOCCNC(=O)CCCCC5SCC6NC(=O)NC65)c(OCC)cc4cc2-3)c1.

What is the InChIKey of N-[2-[2-[2-[[6-ethoxy-3-(3-ethoxyanilino)-1,2-dihydroindeno[1,2-c]pyrazol-7-yl]oxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The InChIKey is SUDOMWUMWLUIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N6O7S/c1-3-47-25-9-7-8-24(20-25)38-35-27-18-23-19-29(48-4-2)30(21-26(23)33(27)41-42-35)49-17-16-46-15-14-45-13-12-37-32(43)11-6-5-10-31-34-28(22-50-31)39-36(44)40-34/h7-9,18-21,28,31,34,38,41-42H,3-6,10-17,22H2,1-2H3,(H,37,43)(H2,39,40,44).

What are the key properties of N-[2-[2-[2-[[6-ethoxy-3-(3-ethoxyanilino)-1,2-dihydroindeno[1,2-c]pyrazol-7-yl]oxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

N-[2-[2-[2-[[6-ethoxy-3-(3-ethoxyanilino)-1,2-dihydroindeno[1,2-c]pyrazol-7-yl]oxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 708.88 g/mol, XLogP of 5.40, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[[6-ethoxy-3-(3-ethoxyanilino)-1,2-dihydroindeno[1,2-c]pyrazol-7-yl]oxy]ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 91188850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).