2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)cyclobutyl]ethanone

C24H30N4O2 — CID 59807161

IUPAC2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)cyclobutyl]ethanone
SMILESCn1nnnc1C1CC(C(=O)CC2(c3ccccc3)C3CC4CC2CC(C3)C4O)C1
InChIInChI=1S/C24H30N4O2/c1-28-23(25-26-27-28)17-7-14(8-17)21(29)13-24(18-5-3-2-4-6-18)19-9-15-10-20(24)12-16(11-19)22(15)30/h2-6,14-17,19-20,22,30H,7-13H2,1H3
InChIKeyPQBQQEXJLHMIKU-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.03
Rot. Bonds5

About 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)cyclobutyl]ethanone

2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)cyclobutyl]ethanone (PubChem CID 59807161) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)cyclobutyl]ethanone.

Molecular Properties

Compound Name2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)cyclobutyl]ethanone
PubChem CID59807161
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)cyclobutyl]ethanone
SMILESCn1nnnc1C1CC(C(=O)CC2(c3ccccc3)C3CC4CC2CC(C3)C4O)C1
InChIInChI=1S/C24H30N4O2/c1-28-23(25-26-27-28)17-7-14(8-17)21(29)13-24(18-5-3-2-4-6-18)19-9-15-10-20(24)12-16(11-19)22(15)30/h2-6,14-17,19-20,22,30H,7-13H2,1H3
InChIKeyPQBQQEXJLHMIKU-UHFFFAOYSA-N
XLogP3.03
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)cyclobutyl]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 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)cyclobutyl]ethanone?
The IUPAC name of 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)cyclobutyl]ethanone (CID 59807161) is 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)cyclobutyl]ethanone.
What is the SMILES notation for 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)cyclobutyl]ethanone?
The canonical SMILES for 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)cyclobutyl]ethanone is Cn1nnnc1C1CC(C(=O)CC2(c3ccccc3)C3CC4CC2CC(C3)C4O)C1.
What is the InChIKey of 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)cyclobutyl]ethanone?
The InChIKey is PQBQQEXJLHMIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-28-23(25-26-27-28)17-7-14(8-17)21(29)13-24(18-5-3-2-4-6-18)19-9-15-10-20(24)12-16(11-19)22(15)30/h2-6,14-17,19-20,22,30H,7-13H2,1H3.
What are the key properties of 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)cyclobutyl]ethanone?
2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)cyclobutyl]ethanone has a molecular weight of 406.53 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-2-phenyl-2-adamantyl)-1-[3-(1-methyltetrazol-5-yl)cyclobutyl]ethanone is sourced from PubChem (CID 59807161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).