1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one

C27H40N2O — CID 159570158

IUPAC1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one
SMILESO=C(CCCCCN1CCN(Cc2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H40N2O/c30-26(27-18-23-15-24(19-27)17-25(16-23)20-27)9-5-2-6-10-28-11-13-29(14-12-28)21-22-7-3-1-4-8-22/h1,3-4,7-8,23-25H,2,5-6,9-21H2
InChIKeyMHSBFJIWIQMQDI-UHFFFAOYSA-N
MW408.63 g/mol
LogP5.15
Rot. Bonds9

About 1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one

1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one (PubChem CID 159570158) has the molecular formula C27H40N2O and a molecular weight of 408.63 g/mol. Its IUPAC name is 1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one.

Molecular Properties

Compound Name1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one
PubChem CID159570158
Molecular FormulaC27H40N2O
Molecular Weight408.63 g/mol
Exact Mass408.31
IUPAC Name1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one
SMILESO=C(CCCCCN1CCN(Cc2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H40N2O/c30-26(27-18-23-15-24(19-27)17-25(16-23)20-27)9-5-2-6-10-28-11-13-29(14-12-28)21-22-7-3-1-4-8-22/h1,3-4,7-8,23-25H,2,5-6,9-21H2
InChIKeyMHSBFJIWIQMQDI-UHFFFAOYSA-N
XLogP5.15
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one
CID 158852171
5-(4-benzylpiperazin-1-yl)-1-phenylpentan-1-one
CID 59229808
1-benzyl-4-heptylpiperazine
CID 22088087
adamantane-1-carboxylic acid;1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one;1-(1-adamantyl)-6-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-(18F)fluoro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]hexan-1-one;1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one;4-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]butan-1-amine;methane
CID 162263875
4-(4-benzylpiperazin-1-yl)butan-2-one;ethane
CID 91431275
5-(4-benzylpiperazin-1-yl)-N'-hydroxypentanimidamide
CID 76905955
N-(1-adamantylmethyl)-2-(4-benzylpiperazin-1-yl)acetamide
CID 8902332
1-benzyl-4-butylpiperazine;ethane
CID 90954358
1-amino-N-[3-(4-benzylpiperazin-1-yl)propyl]cyclopropane-1-carboxamide
CID 119901973
1-(1-adamantyl)heptan-1-one
CID 12572511
1-benzyl-4-methylpiperazine;formic acid
CID 54605116
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one?
The IUPAC name of 1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one (CID 159570158) is 1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one.
What is the SMILES notation for 1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one?
The canonical SMILES for 1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one is O=C(CCCCCN1CCN(Cc2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one?
The InChIKey is MHSBFJIWIQMQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O/c30-26(27-18-23-15-24(19-27)17-25(16-23)20-27)9-5-2-6-10-28-11-13-29(14-12-28)21-22-7-3-1-4-8-22/h1,3-4,7-8,23-25H,2,5-6,9-21H2.
What are the key properties of 1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one?
1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one has a molecular weight of 408.63 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-6-(4-benzylpiperazin-1-yl)hexan-1-one is sourced from PubChem (CID 159570158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).