3-benzyl-2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyridine

C28H25N5O — CID 15171393

IUPAC3-benzyl-2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyridine
SMILESCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(Cc2ccccc2)c(C)n1
InChIInChI=1S/C28H25N5O/c1-19-16-27(26(20(2)29-19)17-21-8-4-3-5-9-21)34-18-22-12-14-23(15-13-22)24-10-6-7-11-25(24)28-30-32-33-31-28/h3-16H,17-18H2,1-2H3,(H,30,31,32,33)
InChIKeyWQPUSSFOHANZLH-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.72
Rot. Bonds7

About 3-benzyl-2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyridine

3-benzyl-2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyridine (PubChem CID 15171393) has the molecular formula C28H25N5O and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-benzyl-2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyridine.

Molecular Properties

Compound Name3-benzyl-2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyridine
PubChem CID15171393
Molecular FormulaC28H25N5O
Molecular Weight447.54 g/mol
Exact Mass447.21
IUPAC Name3-benzyl-2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyridine
SMILESCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(Cc2ccccc2)c(C)n1
InChIInChI=1S/C28H25N5O/c1-19-16-27(26(20(2)29-19)17-21-8-4-3-5-9-21)34-18-22-12-14-23(15-13-22)24-10-6-7-11-25(24)28-30-32-33-31-28/h3-16H,17-18H2,1-2H3,(H,30,31,32,33)
InChIKeyWQPUSSFOHANZLH-UHFFFAOYSA-N
XLogP5.72
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyridine?
The IUPAC name of 3-benzyl-2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyridine (CID 15171393) is 3-benzyl-2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyridine.
What is the SMILES notation for 3-benzyl-2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyridine?
The canonical SMILES for 3-benzyl-2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyridine is Cc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(Cc2ccccc2)c(C)n1.
What is the InChIKey of 3-benzyl-2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyridine?
The InChIKey is WQPUSSFOHANZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O/c1-19-16-27(26(20(2)29-19)17-21-8-4-3-5-9-21)34-18-22-12-14-23(15-13-22)24-10-6-7-11-25(24)28-30-32-33-31-28/h3-16H,17-18H2,1-2H3,(H,30,31,32,33).
What are the key properties of 3-benzyl-2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyridine?
3-benzyl-2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyridine has a molecular weight of 447.54 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyridine is sourced from PubChem (CID 15171393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).