2-[[4-[2-[4-(2H-tetrazol-5-ylmethyl)phenyl]propyl]phenoxy]methyl]quinoline

C27H25N5O — CID 14995138

IUPAC2-[[4-[2-[4-(2H-tetrazol-5-ylmethyl)phenyl]propyl]phenoxy]methyl]quinoline
SMILESCC(Cc1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(Cc2nn[nH]n2)cc1
InChIInChI=1S/C27H25N5O/c1-19(22-10-6-21(7-11-22)17-27-29-31-32-30-27)16-20-8-14-25(15-9-20)33-18-24-13-12-23-4-2-3-5-26(23)28-24/h2-15,19H,16-18H2,1H3,(H,29,30,31,32)
InChIKeySHKZMCXLIAGVLS-UHFFFAOYSA-N
MW435.53 g/mol
LogP5.26
Rot. Bonds8

About 2-[[4-[2-[4-(2H-tetrazol-5-ylmethyl)phenyl]propyl]phenoxy]methyl]quinoline

2-[[4-[2-[4-(2H-tetrazol-5-ylmethyl)phenyl]propyl]phenoxy]methyl]quinoline (PubChem CID 14995138) has the molecular formula C27H25N5O and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-[[4-[2-[4-(2H-tetrazol-5-ylmethyl)phenyl]propyl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[4-[2-[4-(2H-tetrazol-5-ylmethyl)phenyl]propyl]phenoxy]methyl]quinoline
PubChem CID14995138
Molecular FormulaC27H25N5O
Molecular Weight435.53 g/mol
Exact Mass435.21
IUPAC Name2-[[4-[2-[4-(2H-tetrazol-5-ylmethyl)phenyl]propyl]phenoxy]methyl]quinoline
SMILESCC(Cc1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(Cc2nn[nH]n2)cc1
InChIInChI=1S/C27H25N5O/c1-19(22-10-6-21(7-11-22)17-27-29-31-32-30-27)16-20-8-14-25(15-9-20)33-18-24-13-12-23-4-2-3-5-26(23)28-24/h2-15,19H,16-18H2,1H3,(H,29,30,31,32)
InChIKeySHKZMCXLIAGVLS-UHFFFAOYSA-N
XLogP5.26
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[2-[4-(2H-tetrazol-5-ylmethyl)phenyl]propyl]phenoxy]methyl]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-(2H-tetrazol-5-ylmethyl)phenyl]propyl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[4-[2-[4-(2H-tetrazol-5-ylmethyl)phenyl]propyl]phenoxy]methyl]quinoline (CID 14995138) is 2-[[4-[2-[4-(2H-tetrazol-5-ylmethyl)phenyl]propyl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[4-[2-[4-(2H-tetrazol-5-ylmethyl)phenyl]propyl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[4-[2-[4-(2H-tetrazol-5-ylmethyl)phenyl]propyl]phenoxy]methyl]quinoline is CC(Cc1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(Cc2nn[nH]n2)cc1.
What is the InChIKey of 2-[[4-[2-[4-(2H-tetrazol-5-ylmethyl)phenyl]propyl]phenoxy]methyl]quinoline?
The InChIKey is SHKZMCXLIAGVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O/c1-19(22-10-6-21(7-11-22)17-27-29-31-32-30-27)16-20-8-14-25(15-9-20)33-18-24-13-12-23-4-2-3-5-26(23)28-24/h2-15,19H,16-18H2,1H3,(H,29,30,31,32).
What are the key properties of 2-[[4-[2-[4-(2H-tetrazol-5-ylmethyl)phenyl]propyl]phenoxy]methyl]quinoline?
2-[[4-[2-[4-(2H-tetrazol-5-ylmethyl)phenyl]propyl]phenoxy]methyl]quinoline has a molecular weight of 435.53 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-(2H-tetrazol-5-ylmethyl)phenyl]propyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 14995138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).