2-butyl-5-(diethoxymethyl)-6-pyridin-4-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine

C34H36N8O2 — CID 22100352

About 2-butyl-5-(diethoxymethyl)-6-pyridin-4-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine

2-butyl-5-(diethoxymethyl)-6-pyridin-4-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine (PubChem CID 22100352) has the molecular formula C34H36N8O2 and a molecular weight of 588.72 g/mol. Its IUPAC name is 2-butyl-5-(diethoxymethyl)-6-pyridin-4-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 2-butyl-5-(diethoxymethyl)-6-pyridin-4-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
• PubChem CID: 22100352
• Molecular Formula: C34H36N8O2
• Molecular Weight: 588.72 g/mol
• Exact Mass: 588.30
• IUPAC Name: 2-butyl-5-(diethoxymethyl)-6-pyridin-4-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
• SMILES: CCCCc1nc2cc(-c3ccncc3)c(C(OCC)OCC)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C34H36N8O2/c1-4-7-12-30-36-29-21-28(25-17-19-35-20-18-25)31(34(43-5-2)44-6-3)37-33(29)42(30)22-23-13-15-24(16-14-23)26-10-8-9-11-27(26)32-38-40-41-39-32/h8-11,13-21,34H,4-7,12,22H2,1-3H3,(H,38,39,40,41)
• InChIKey: PHDVVZYEJHHDIX-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 116.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.72
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-(diethoxymethyl)-6-pyridin-4-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine?

The IUPAC name of 2-butyl-5-(diethoxymethyl)-6-pyridin-4-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine (CID 22100352) is 2-butyl-5-(diethoxymethyl)-6-pyridin-4-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine.

What is the SMILES notation for 2-butyl-5-(diethoxymethyl)-6-pyridin-4-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine?

The canonical SMILES for 2-butyl-5-(diethoxymethyl)-6-pyridin-4-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine is CCCCc1nc2cc(-c3ccncc3)c(C(OCC)OCC)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 2-butyl-5-(diethoxymethyl)-6-pyridin-4-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine?

The InChIKey is PHDVVZYEJHHDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N8O2/c1-4-7-12-30-36-29-21-28(25-17-19-35-20-18-25)31(34(43-5-2)44-6-3)37-33(29)42(30)22-23-13-15-24(16-14-23)26-10-8-9-11-27(26)32-38-40-41-39-32/h8-11,13-21,34H,4-7,12,22H2,1-3H3,(H,38,39,40,41).

What are the key properties of 2-butyl-5-(diethoxymethyl)-6-pyridin-4-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine?

2-butyl-5-(diethoxymethyl)-6-pyridin-4-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine has a molecular weight of 588.72 g/mol, XLogP of 6.80, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-5-(diethoxymethyl)-6-pyridin-4-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 22100352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).