3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-11-[(1-trityltetrazol-5-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine

C46H42N8 — CID 18948535

About 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-11-[(1-trityltetrazol-5-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine

3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-11-[(1-trityltetrazol-5-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine (PubChem CID 18948535) has the molecular formula C46H42N8 and a molecular weight of 706.90 g/mol. Its IUPAC name is 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-11-[(1-trityltetrazol-5-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine.

Molecular Properties

• Compound Name: 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-11-[(1-trityltetrazol-5-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine
• PubChem CID: 18948535
• Molecular Formula: C46H42N8
• Molecular Weight: 706.90 g/mol
• Exact Mass: 706.35
• IUPAC Name: 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-11-[(1-trityltetrazol-5-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine
• SMILES: CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1N2Cc1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C46H42N8/c1-4-42-48-44-32(2)28-33(3)47-45(44)53(42)30-34-24-27-41-36(29-34)26-25-35-16-14-15-23-40(35)52(41)31-43-49-50-51-54(43)46(37-17-8-5-9-18-37,38-19-10-6-11-20-38)39-21-12-7-13-22-39/h5-24,27-29H,4,25-26,30-31H2,1-3H3
• InChIKey: IEYYHMZJQFOTHN-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 77.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.90
LogP ≤ 5	8.92
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 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-11-[(1-trityltetrazol-5-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine?

The IUPAC name of 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-11-[(1-trityltetrazol-5-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine (CID 18948535) is 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-11-[(1-trityltetrazol-5-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine.

What is the SMILES notation for 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-11-[(1-trityltetrazol-5-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine?

The canonical SMILES for 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-11-[(1-trityltetrazol-5-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine is CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCc1ccccc1N2Cc1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-11-[(1-trityltetrazol-5-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine?

The InChIKey is IEYYHMZJQFOTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N8/c1-4-42-48-44-32(2)28-33(3)47-45(44)53(42)30-34-24-27-41-36(29-34)26-25-35-16-14-15-23-40(35)52(41)31-43-49-50-51-54(43)46(37-17-8-5-9-18-37,38-19-10-6-11-20-38)39-21-12-7-13-22-39/h5-24,27-29H,4,25-26,30-31H2,1-3H3.

What are the key properties of 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-11-[(1-trityltetrazol-5-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine?

3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-11-[(1-trityltetrazol-5-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine has a molecular weight of 706.90 g/mol, XLogP of 8.92, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-11-[(1-trityltetrazol-5-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine is sourced from PubChem (CID 18948535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).