1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-one

C47H42N8O — CID 67910322

About 1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-one

1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-one (PubChem CID 67910322) has the molecular formula C47H42N8O and a molecular weight of 734.91 g/mol. Its IUPAC name is 1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-one
• PubChem CID: 67910322
• Molecular Formula: C47H42N8O
• Molecular Weight: 734.91 g/mol
• Exact Mass: 734.35
• IUPAC Name: 1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-one
• SMILES: CCCCc1nc2ccc(N3CCCC3=O)nc2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C47H42N8O/c1-2-3-24-42-48-41-30-31-43(53-32-15-25-44(53)56)49-46(41)54(42)33-34-26-28-35(29-27-34)39-22-13-14-23-40(39)45-50-51-52-55(45)47(36-16-7-4-8-17-36,37-18-9-5-10-19-37)38-20-11-6-12-21-38/h4-14,16-23,26-31H,2-3,15,24-25,32-33H2,1H3
• InChIKey: WHSPLIFALSRVES-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 94.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.91
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	0
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 1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-one?

The IUPAC name of 1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-one (CID 67910322) is 1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-one?

The canonical SMILES for 1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-one is CCCCc1nc2ccc(N3CCCC3=O)nc2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-one?

The InChIKey is WHSPLIFALSRVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42N8O/c1-2-3-24-42-48-41-30-31-43(53-32-15-25-44(53)56)49-46(41)54(42)33-34-26-28-35(29-27-34)39-22-13-14-23-40(39)45-50-51-52-55(45)47(36-16-7-4-8-17-36,37-18-9-5-10-19-37)38-20-11-6-12-21-38/h4-14,16-23,26-31H,2-3,15,24-25,32-33H2,1H3.

What are the key properties of 1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-one?

1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-one has a molecular weight of 734.91 g/mol, XLogP of 9.11, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-butyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 67910322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).