2-butyl-7-(dimethoxymethyl)-5-methyl-6-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine

C34H35N7O2 — CID 22100355

IUPAC2-butyl-7-(dimethoxymethyl)-5-methyl-6-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
SMILESCCCCc1nc2c(C(OC)OC)c(-c3ccccc3)c(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C34H35N7O2/c1-5-6-16-28-36-31-30(34(42-3)43-4)29(25-12-8-7-9-13-25)22(2)35-33(31)41(28)21-23-17-19-24(20-18-23)26-14-10-11-15-27(26)32-37-39-40-38-32/h7-15,17-20,34H,5-6,16,21H2,1-4H3,(H,37,38,39,40)
InChIKeyVZHOKXAYGGVNAK-UHFFFAOYSA-N
MW573.70 g/mol
LogP6.94
Rot. Bonds11

About 2-butyl-7-(dimethoxymethyl)-5-methyl-6-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine

2-butyl-7-(dimethoxymethyl)-5-methyl-6-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine (PubChem CID 22100355) has the molecular formula C34H35N7O2 and a molecular weight of 573.70 g/mol. Its IUPAC name is 2-butyl-7-(dimethoxymethyl)-5-methyl-6-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-butyl-7-(dimethoxymethyl)-5-methyl-6-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
PubChem CID22100355
Molecular FormulaC34H35N7O2
Molecular Weight573.70 g/mol
Exact Mass573.29
IUPAC Name2-butyl-7-(dimethoxymethyl)-5-methyl-6-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
SMILESCCCCc1nc2c(C(OC)OC)c(-c3ccccc3)c(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C34H35N7O2/c1-5-6-16-28-36-31-30(34(42-3)43-4)29(25-12-8-7-9-13-25)22(2)35-33(31)41(28)21-23-17-19-24(20-18-23)26-14-10-11-15-27(26)32-37-39-40-38-32/h7-15,17-20,34H,5-6,16,21H2,1-4H3,(H,37,38,39,40)
InChIKeyVZHOKXAYGGVNAK-UHFFFAOYSA-N
XLogP6.94
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.70
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-(dimethoxymethyl)-5-methyl-6-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine?
The IUPAC name of 2-butyl-7-(dimethoxymethyl)-5-methyl-6-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine (CID 22100355) is 2-butyl-7-(dimethoxymethyl)-5-methyl-6-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-butyl-7-(dimethoxymethyl)-5-methyl-6-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 2-butyl-7-(dimethoxymethyl)-5-methyl-6-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine is CCCCc1nc2c(C(OC)OC)c(-c3ccccc3)c(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-butyl-7-(dimethoxymethyl)-5-methyl-6-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine?
The InChIKey is VZHOKXAYGGVNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O2/c1-5-6-16-28-36-31-30(34(42-3)43-4)29(25-12-8-7-9-13-25)22(2)35-33(31)41(28)21-23-17-19-24(20-18-23)26-14-10-11-15-27(26)32-37-39-40-38-32/h7-15,17-20,34H,5-6,16,21H2,1-4H3,(H,37,38,39,40).
What are the key properties of 2-butyl-7-(dimethoxymethyl)-5-methyl-6-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine?
2-butyl-7-(dimethoxymethyl)-5-methyl-6-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine has a molecular weight of 573.70 g/mol, XLogP of 6.94, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-(dimethoxymethyl)-5-methyl-6-phenyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 22100355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).