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

C33H32N8O4 — CID 51030762

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

2-butyl-5-(dimethoxymethyl)-6-(2-nitrophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine (PubChem CID 51030762) has the molecular formula C33H32N8O4 and a molecular weight of 604.67 g/mol. Its IUPAC name is 2-butyl-5-(dimethoxymethyl)-6-(2-nitrophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 2-butyl-5-(dimethoxymethyl)-6-(2-nitrophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
• PubChem CID: 51030762
• Molecular Formula: C33H32N8O4
• Molecular Weight: 604.67 g/mol
• Exact Mass: 604.25
• IUPAC Name: 2-butyl-5-(dimethoxymethyl)-6-(2-nitrophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
• SMILES: CCCCc1nc2cc(-c3ccccc3[N+](=O)[O-])c(C(OC)OC)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C33H32N8O4/c1-4-5-14-29-34-27-19-26(24-11-8-9-13-28(24)41(42)43)30(33(44-2)45-3)35-32(27)40(29)20-21-15-17-22(18-16-21)23-10-6-7-12-25(23)31-36-38-39-37-31/h6-13,15-19,33H,4-5,14,20H2,1-3H3,(H,36,37,38,39)
• InChIKey: XVSAKDACWGEXLI-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 146.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.67
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-butyl-5-(dimethoxymethyl)-6-(2-nitrophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine (CID 51030762) is 2-butyl-5-(dimethoxymethyl)-6-(2-nitrophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine.

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

The canonical SMILES for 2-butyl-5-(dimethoxymethyl)-6-(2-nitrophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine is CCCCc1nc2cc(-c3ccccc3[N+](=O)[O-])c(C(OC)OC)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is XVSAKDACWGEXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N8O4/c1-4-5-14-29-34-27-19-26(24-11-8-9-13-28(24)41(42)43)30(33(44-2)45-3)35-32(27)40(29)20-21-15-17-22(18-16-21)23-10-6-7-12-25(23)31-36-38-39-37-31/h6-13,15-19,33H,4-5,14,20H2,1-3H3,(H,36,37,38,39).

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

2-butyl-5-(dimethoxymethyl)-6-(2-nitrophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine has a molecular weight of 604.67 g/mol, XLogP of 6.54, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-5-(dimethoxymethyl)-6-(2-nitrophenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 51030762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).