2-(4-methylpiperazin-1-yl)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone

C23H32N2O — CID 98163076

IUPAC2-(4-methylpiperazin-1-yl)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone
SMILESCN1CCN(CC(=O)C23C[C@H]4C[C@H](C2)CC(c2ccccc2)(C4)C3)CC1
InChIInChI=1S/C23H32N2O/c1-24-7-9-25(10-8-24)16-21(26)23-14-18-11-19(15-23)13-22(12-18,17-23)20-5-3-2-4-6-20/h2-6,18-19H,7-17H2,1H3/t18-,19-,22?,23?/m0/s1
InChIKeyDMXPEFIAODOVFJ-NAMINWQUSA-N
MW352.52 g/mol
LogP3.34
Rot. Bonds4

About 2-(4-methylpiperazin-1-yl)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone

2-(4-methylpiperazin-1-yl)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone (PubChem CID 98163076) has the molecular formula C23H32N2O and a molecular weight of 352.52 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone
PubChem CID98163076
Molecular FormulaC23H32N2O
Molecular Weight352.52 g/mol
Exact Mass352.25
IUPAC Name2-(4-methylpiperazin-1-yl)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone
SMILESCN1CCN(CC(=O)C23C[C@H]4C[C@H](C2)CC(c2ccccc2)(C4)C3)CC1
InChIInChI=1S/C23H32N2O/c1-24-7-9-25(10-8-24)16-21(26)23-14-18-11-19(15-23)13-22(12-18,17-23)20-5-3-2-4-6-20/h2-6,18-19H,7-17H2,1H3/t18-,19-,22?,23?/m0/s1
InChIKeyDMXPEFIAODOVFJ-NAMINWQUSA-N
XLogP3.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone (CID 98163076) is 2-(4-methylpiperazin-1-yl)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone is CN1CCN(CC(=O)C23C[C@H]4C[C@H](C2)CC(c2ccccc2)(C4)C3)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone?
The InChIKey is DMXPEFIAODOVFJ-NAMINWQUSA-N. The full InChI is InChI=1S/C23H32N2O/c1-24-7-9-25(10-8-24)16-21(26)23-14-18-11-19(15-23)13-22(12-18,17-23)20-5-3-2-4-6-20/h2-6,18-19H,7-17H2,1H3/t18-,19-,22?,23?/m0/s1.
What are the key properties of 2-(4-methylpiperazin-1-yl)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone?
2-(4-methylpiperazin-1-yl)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone has a molecular weight of 352.52 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone is sourced from PubChem (CID 98163076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).