4-(1,3-benzodioxol-5-yl)-2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-6-phenylpyridine

C26H27N5O3 — CID 18987197

IUPAC4-(1,3-benzodioxol-5-yl)-2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-6-phenylpyridine
SMILESCC(C)(CCCCOc1cc(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)n1)c1nn[nH]n1
InChIInChI=1S/C26H27N5O3/c1-26(2,25-28-30-31-29-25)12-6-7-13-32-24-16-20(14-21(27-24)18-8-4-3-5-9-18)19-10-11-22-23(15-19)34-17-33-22/h3-5,8-11,14-16H,6-7,12-13,17H2,1-2H3,(H,28,29,30,31)
InChIKeyWZWCUPSDHAIDBQ-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.18
Rot. Bonds9

About 4-(1,3-benzodioxol-5-yl)-2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-6-phenylpyridine

4-(1,3-benzodioxol-5-yl)-2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-6-phenylpyridine (PubChem CID 18987197) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-6-phenylpyridine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-6-phenylpyridine
PubChem CID18987197
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-6-phenylpyridine
SMILESCC(C)(CCCCOc1cc(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)n1)c1nn[nH]n1
InChIInChI=1S/C26H27N5O3/c1-26(2,25-28-30-31-29-25)12-6-7-13-32-24-16-20(14-21(27-24)18-8-4-3-5-9-18)19-10-11-22-23(15-19)34-17-33-22/h3-5,8-11,14-16H,6-7,12-13,17H2,1-2H3,(H,28,29,30,31)
InChIKeyWZWCUPSDHAIDBQ-UHFFFAOYSA-N
XLogP5.18
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-6-phenylpyridine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-6-phenylpyridine (CID 18987197) is 4-(1,3-benzodioxol-5-yl)-2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-6-phenylpyridine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-6-phenylpyridine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-6-phenylpyridine is CC(C)(CCCCOc1cc(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)n1)c1nn[nH]n1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-6-phenylpyridine?
The InChIKey is WZWCUPSDHAIDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-26(2,25-28-30-31-29-25)12-6-7-13-32-24-16-20(14-21(27-24)18-8-4-3-5-9-18)19-10-11-22-23(15-19)34-17-33-22/h3-5,8-11,14-16H,6-7,12-13,17H2,1-2H3,(H,28,29,30,31).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-6-phenylpyridine?
4-(1,3-benzodioxol-5-yl)-2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-6-phenylpyridine has a molecular weight of 457.53 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-[5-methyl-5-(2H-tetrazol-5-yl)hexoxy]-6-phenylpyridine is sourced from PubChem (CID 18987197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).