2-ethyl-3-[[4-[1-ethyl-5-methyl-3-(1-trityltetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-N,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide

C45H43N9O — CID 67885790

About 2-ethyl-3-[[4-[1-ethyl-5-methyl-3-(1-trityltetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-N,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide

2-ethyl-3-[[4-[1-ethyl-5-methyl-3-(1-trityltetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-N,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide (PubChem CID 67885790) has the molecular formula C45H43N9O and a molecular weight of 725.90 g/mol. Its IUPAC name is 2-ethyl-3-[[4-[1-ethyl-5-methyl-3-(1-trityltetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-N,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 2-ethyl-3-[[4-[1-ethyl-5-methyl-3-(1-trityltetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-N,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide
• PubChem CID: 67885790
• Molecular Formula: C45H43N9O
• Molecular Weight: 725.90 g/mol
• Exact Mass: 725.36
• IUPAC Name: 2-ethyl-3-[[4-[1-ethyl-5-methyl-3-(1-trityltetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-N,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide
• SMILES: CCc1nc2c(C)cc(C(=O)NC)nc2n1Cc1ccc(-c2c(-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc(C)n2CC)cc1
• InChI: InChI=1S/C45H43N9O/c1-6-39-48-40-30(3)27-38(44(55)46-5)47-43(40)53(39)29-32-23-25-33(26-24-32)41-37(28-31(4)52(41)7-2)42-49-50-51-54(42)45(34-17-11-8-12-18-34,35-19-13-9-14-20-35)36-21-15-10-16-22-36/h8-28H,6-7,29H2,1-5H3,(H,46,55)
• InChIKey: WOCCNPFLXJIOOS-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 108.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.90
LogP ≤ 5	8.00
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 2-ethyl-3-[[4-[1-ethyl-5-methyl-3-(1-trityltetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-N,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide?

The IUPAC name of 2-ethyl-3-[[4-[1-ethyl-5-methyl-3-(1-trityltetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-N,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide (CID 67885790) is 2-ethyl-3-[[4-[1-ethyl-5-methyl-3-(1-trityltetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-N,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide.

What is the SMILES notation for 2-ethyl-3-[[4-[1-ethyl-5-methyl-3-(1-trityltetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-N,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide?

The canonical SMILES for 2-ethyl-3-[[4-[1-ethyl-5-methyl-3-(1-trityltetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-N,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide is CCc1nc2c(C)cc(C(=O)NC)nc2n1Cc1ccc(-c2c(-c3nnnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc(C)n2CC)cc1.

What is the InChIKey of 2-ethyl-3-[[4-[1-ethyl-5-methyl-3-(1-trityltetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-N,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide?

The InChIKey is WOCCNPFLXJIOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43N9O/c1-6-39-48-40-30(3)27-38(44(55)46-5)47-43(40)53(39)29-32-23-25-33(26-24-32)41-37(28-31(4)52(41)7-2)42-49-50-51-54(42)45(34-17-11-8-12-18-34,35-19-13-9-14-20-35)36-21-15-10-16-22-36/h8-28H,6-7,29H2,1-5H3,(H,46,55).

What are the key properties of 2-ethyl-3-[[4-[1-ethyl-5-methyl-3-(1-trityltetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-N,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide?

2-ethyl-3-[[4-[1-ethyl-5-methyl-3-(1-trityltetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-N,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide has a molecular weight of 725.90 g/mol, XLogP of 8.00, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-3-[[4-[1-ethyl-5-methyl-3-(1-trityltetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-N,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide is sourced from PubChem (CID 67885790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).