[3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridin-5-yl]methanol

C45H36BrN7O2 — CID 67824680

About [3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridin-5-yl]methanol

[3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridin-5-yl]methanol (PubChem CID 67824680) has the molecular formula C45H36BrN7O2 and a molecular weight of 786.73 g/mol. Its IUPAC name is [3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridin-5-yl]methanol.

Molecular Properties

• Compound Name: [3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridin-5-yl]methanol
• PubChem CID: 67824680
• Molecular Formula: C45H36BrN7O2
• Molecular Weight: 786.73 g/mol
• Exact Mass: 785.21
• IUPAC Name: [3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridin-5-yl]methanol
• SMILES: CCc1nc2c(C)cc(CO)nc2n1Cc1c2ccocc-2c(Br)c1-c1ccccc1-c1nnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C45H36BrN7O2/c1-3-39-48-42-29(2)25-33(27-54)47-44(42)52(39)26-37-34-23-24-55-28-38(34)41(46)40(37)35-21-13-14-22-36(35)43-49-51-53(50-43)45(30-15-7-4-8-16-30,31-17-9-5-10-18-31)32-19-11-6-12-20-32/h4-25,28,54H,3,26-27H2,1-2H3
• InChIKey: JZQIYMXYHJBBRE-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 107.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.73
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridin-5-yl]methanol?

The IUPAC name of [3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridin-5-yl]methanol (CID 67824680) is [3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridin-5-yl]methanol.

What is the SMILES notation for [3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridin-5-yl]methanol?

The canonical SMILES for [3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridin-5-yl]methanol is CCc1nc2c(C)cc(CO)nc2n1Cc1c2ccocc-2c(Br)c1-c1ccccc1-c1nnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of [3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridin-5-yl]methanol?

The InChIKey is JZQIYMXYHJBBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36BrN7O2/c1-3-39-48-42-29(2)25-33(27-54)47-44(42)52(39)26-37-34-23-24-55-28-38(34)41(46)40(37)35-21-13-14-22-36(35)43-49-51-53(50-43)45(30-15-7-4-8-16-30,31-17-9-5-10-18-31)32-19-11-6-12-20-32/h4-25,28,54H,3,26-27H2,1-2H3.

What are the key properties of [3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridin-5-yl]methanol?

[3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridin-5-yl]methanol has a molecular weight of 786.73 g/mol, XLogP of 9.46, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[7-bromo-6-[2-(2-trityltetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridin-5-yl]methanol is sourced from PubChem (CID 67824680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).