[2-butyl-5-(2-phenylethyl)-3-[[2-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl]methanol

C52H49N7O — CID 67810435

About [2-butyl-5-(2-phenylethyl)-3-[[2-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl]methanol

[2-butyl-5-(2-phenylethyl)-3-[[2-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl]methanol (PubChem CID 67810435) has the molecular formula C52H49N7O and a molecular weight of 788.01 g/mol. Its IUPAC name is [2-butyl-5-(2-phenylethyl)-3-[[2-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl]methanol.

Molecular Properties

• Compound Name: [2-butyl-5-(2-phenylethyl)-3-[[2-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl]methanol
• PubChem CID: 67810435
• Molecular Formula: C52H49N7O
• Molecular Weight: 788.01 g/mol
• Exact Mass: 787.40
• IUPAC Name: [2-butyl-5-(2-phenylethyl)-3-[[2-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl]methanol
• SMILES: CCCCc1nc(CCc2ccccc2)c(CO)n1Cc1ccc2nc(-c3ccccc3C3=NNN(C(c4ccccc4)(c4ccccc4)c4ccccc4)N3)ccc2c1
• InChI: InChI=1S/C52H49N7O/c1-2-3-28-50-54-48(33-29-38-18-8-4-9-19-38)49(37-60)58(50)36-39-30-32-46-40(35-39)31-34-47(53-46)44-26-16-17-27-45(44)51-55-57-59(56-51)52(41-20-10-5-11-21-41,42-22-12-6-13-23-42)43-24-14-7-15-25-43/h4-27,30-32,34-35,57,60H,2-3,28-29,33,36-37H2,1H3,(H,55,56)
• InChIKey: MDBMUZQLTCGWMY-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 90.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.01
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-butyl-5-(2-phenylethyl)-3-[[2-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl]methanol?

The IUPAC name of [2-butyl-5-(2-phenylethyl)-3-[[2-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl]methanol (CID 67810435) is [2-butyl-5-(2-phenylethyl)-3-[[2-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl]methanol.

What is the SMILES notation for [2-butyl-5-(2-phenylethyl)-3-[[2-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl]methanol?

The canonical SMILES for [2-butyl-5-(2-phenylethyl)-3-[[2-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl]methanol is CCCCc1nc(CCc2ccccc2)c(CO)n1Cc1ccc2nc(-c3ccccc3C3=NNN(C(c4ccccc4)(c4ccccc4)c4ccccc4)N3)ccc2c1.

What is the InChIKey of [2-butyl-5-(2-phenylethyl)-3-[[2-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl]methanol?

The InChIKey is MDBMUZQLTCGWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H49N7O/c1-2-3-28-50-54-48(33-29-38-18-8-4-9-19-38)49(37-60)58(50)36-39-30-32-46-40(35-39)31-34-47(53-46)44-26-16-17-27-45(44)51-55-57-59(56-51)52(41-20-10-5-11-21-41,42-22-12-6-13-23-42)43-24-14-7-15-25-43/h4-27,30-32,34-35,57,60H,2-3,28-29,33,36-37H2,1H3,(H,55,56).

What are the key properties of [2-butyl-5-(2-phenylethyl)-3-[[2-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl]methanol?

[2-butyl-5-(2-phenylethyl)-3-[[2-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl]methanol has a molecular weight of 788.01 g/mol, XLogP of 9.75, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-butyl-5-(2-phenylethyl)-3-[[2-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazol-4-yl]methanol is sourced from PubChem (CID 67810435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).