[2-[5-[(4-methylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate

C17H20N4O3 — CID 91409898

IUPAC[2-[5-[(4-methylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OCC1C=CCC(n2nnc(Cc3ccc(C)cc3)n2)O1
InChIInChI=1S/C17H20N4O3/c1-12-6-8-14(9-7-12)10-16-18-20-21(19-16)17-5-3-4-15(24-17)11-23-13(2)22/h3-4,6-9,15,17H,5,10-11H2,1-2H3
InChIKeyIQNKIFOASTZASR-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.98
Rot. Bonds5

About [2-[5-[(4-methylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate

[2-[5-[(4-methylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (PubChem CID 91409898) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is [2-[5-[(4-methylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[2-[5-[(4-methylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
PubChem CID91409898
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name[2-[5-[(4-methylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OCC1C=CCC(n2nnc(Cc3ccc(C)cc3)n2)O1
InChIInChI=1S/C17H20N4O3/c1-12-6-8-14(9-7-12)10-16-18-20-21(19-16)17-5-3-4-15(24-17)11-23-13(2)22/h3-4,6-9,15,17H,5,10-11H2,1-2H3
InChIKeyIQNKIFOASTZASR-UHFFFAOYSA-N
XLogP1.98
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[5-[(4-methylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate 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-[5-[(4-methylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The IUPAC name of [2-[5-[(4-methylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (CID 91409898) is [2-[5-[(4-methylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.
What is the SMILES notation for [2-[5-[(4-methylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The canonical SMILES for [2-[5-[(4-methylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is CC(=O)OCC1C=CCC(n2nnc(Cc3ccc(C)cc3)n2)O1.
What is the InChIKey of [2-[5-[(4-methylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The InChIKey is IQNKIFOASTZASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-12-6-8-14(9-7-12)10-16-18-20-21(19-16)17-5-3-4-15(24-17)11-23-13(2)22/h3-4,6-9,15,17H,5,10-11H2,1-2H3.
What are the key properties of [2-[5-[(4-methylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
[2-[5-[(4-methylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate has a molecular weight of 328.37 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[(4-methylphenyl)methyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is sourced from PubChem (CID 91409898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).