1-(1-adamantyl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]ethanone

C22H28N4O — CID 7489431

IUPAC1-(1-adamantyl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]ethanone
SMILESCC(C)c1ccc(-c2nnn(CC(=O)C34CC5CC(CC(C5)C3)C4)n2)cc1
InChIInChI=1S/C22H28N4O/c1-14(2)18-3-5-19(6-4-18)21-23-25-26(24-21)13-20(27)22-10-15-7-16(11-22)9-17(8-15)12-22/h3-6,14-17H,7-13H2,1-2H3
InChIKeyPXZNCPPQRSVOTB-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.25
Rot. Bonds5

About 1-(1-adamantyl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]ethanone

1-(1-adamantyl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]ethanone (PubChem CID 7489431) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]ethanone
PubChem CID7489431
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name1-(1-adamantyl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]ethanone
SMILESCC(C)c1ccc(-c2nnn(CC(=O)C34CC5CC(CC(C5)C3)C4)n2)cc1
InChIInChI=1S/C22H28N4O/c1-14(2)18-3-5-19(6-4-18)21-23-25-26(24-21)13-20(27)22-10-15-7-16(11-22)9-17(8-15)12-22/h3-6,14-17H,7-13H2,1-2H3
InChIKeyPXZNCPPQRSVOTB-UHFFFAOYSA-N
XLogP4.25
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(1-adamantyl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]ethanone 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 1-(1-adamantyl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]ethanone?
The IUPAC name of 1-(1-adamantyl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]ethanone (CID 7489431) is 1-(1-adamantyl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]ethanone is CC(C)c1ccc(-c2nnn(CC(=O)C34CC5CC(CC(C5)C3)C4)n2)cc1.
What is the InChIKey of 1-(1-adamantyl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]ethanone?
The InChIKey is PXZNCPPQRSVOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-14(2)18-3-5-19(6-4-18)21-23-25-26(24-21)13-20(27)22-10-15-7-16(11-22)9-17(8-15)12-22/h3-6,14-17H,7-13H2,1-2H3.
What are the key properties of 1-(1-adamantyl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]ethanone?
1-(1-adamantyl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]ethanone has a molecular weight of 364.49 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 7489431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).