1-adamantyl-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone

C24H32N6O — CID 30858106

IUPAC1-adamantyl-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
SMILESCc1ccc(-n2nnnc2CN2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C24H32N6O/c1-17-2-4-21(5-3-17)30-22(25-26-27-30)16-28-6-8-29(9-7-28)23(31)24-13-18-10-19(14-24)12-20(11-18)15-24/h2-5,18-20H,6-16H2,1H3
InChIKeyCPMYAKBPVHMUFQ-UHFFFAOYSA-N
MW420.56 g/mol
LogP2.83
Rot. Bonds4

About 1-adamantyl-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone

1-adamantyl-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone (PubChem CID 30858106) has the molecular formula C24H32N6O and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-adamantyl-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
PubChem CID30858106
Molecular FormulaC24H32N6O
Molecular Weight420.56 g/mol
Exact Mass420.26
IUPAC Name1-adamantyl-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
SMILESCc1ccc(-n2nnnc2CN2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C24H32N6O/c1-17-2-4-21(5-3-17)30-22(25-26-27-30)16-28-6-8-29(9-7-28)23(31)24-13-18-10-19(14-24)12-20(11-18)15-24/h2-5,18-20H,6-16H2,1H3
InChIKeyCPMYAKBPVHMUFQ-UHFFFAOYSA-N
XLogP2.83
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-fluorophenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30858119
1-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one
CID 71961401
(Z)-1-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one
CID 30858109
(3,4-dimethylphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937794
(4-methoxyphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937802
2-(4-ethoxyphenoxy)-1-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30937902
1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 30936476
1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30858208
2-[3-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 30937984
ethyl 2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate
CID 30937013
2-(4-ethoxyphenyl)-1-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30937916
N-(3,5-dimethylphenyl)-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
CID 29340315

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of 1-adamantyl-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone (CID 30858106) is 1-adamantyl-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for 1-adamantyl-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for 1-adamantyl-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone is Cc1ccc(-n2nnnc2CN2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1.
What is the InChIKey of 1-adamantyl-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is CPMYAKBPVHMUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O/c1-17-2-4-21(5-3-17)30-22(25-26-27-30)16-28-6-8-29(9-7-28)23(31)24-13-18-10-19(14-24)12-20(11-18)15-24/h2-5,18-20H,6-16H2,1H3.
What are the key properties of 1-adamantyl-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
1-adamantyl-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 420.56 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 30858106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).