1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one

C20H34N2O — CID 158852171

IUPAC1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one
SMILESO=C(CCCCCN1CCNCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H34N2O/c23-19(4-2-1-3-7-22-8-5-21-6-9-22)20-13-16-10-17(14-20)12-18(11-16)15-20/h16-18,21H,1-15H2
InChIKeyIZPDDLJFXKORRL-UHFFFAOYSA-N
MW318.51 g/mol
LogP3.24
Rot. Bonds7

About 1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one

1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one (PubChem CID 158852171) has the molecular formula C20H34N2O and a molecular weight of 318.51 g/mol. Its IUPAC name is 1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one.

Molecular Properties

Compound Name1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one
PubChem CID158852171
Molecular FormulaC20H34N2O
Molecular Weight318.51 g/mol
Exact Mass318.27
IUPAC Name1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one
SMILESO=C(CCCCCN1CCNCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H34N2O/c23-19(4-2-1-3-7-22-8-5-21-6-9-22)20-13-16-10-17(14-20)12-18(11-16)15-20/h16-18,21H,1-15H2
InChIKeyIZPDDLJFXKORRL-UHFFFAOYSA-N
XLogP3.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one?
The IUPAC name of 1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one (CID 158852171) is 1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one.
What is the SMILES notation for 1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one?
The canonical SMILES for 1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one is O=C(CCCCCN1CCNCC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one?
The InChIKey is IZPDDLJFXKORRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O/c23-19(4-2-1-3-7-22-8-5-21-6-9-22)20-13-16-10-17(14-20)12-18(11-16)15-20/h16-18,21H,1-15H2.
What are the key properties of 1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one?
1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one has a molecular weight of 318.51 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-6-piperazin-1-ylhexan-1-one is sourced from PubChem (CID 158852171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).