1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone

C23H31ClN2O2 — CID 9272919

IUPAC1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)CC1
InChIInChI=1S/C23H31ClN2O2/c1-16-2-3-19(24)9-20(16)25-4-6-26(7-5-25)21(27)14-22-10-17-8-18(11-22)13-23(28,12-17)15-22/h2-3,9,17-18,28H,4-8,10-15H2,1H3/t17-,18+,22?,23?
InChIKeyWJTMRATTWLYLJW-WVKNIADZSA-N
MW402.97 g/mol
LogP4.02
Rot. Bonds3

About 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone (PubChem CID 9272919) has the molecular formula C23H31ClN2O2 and a molecular weight of 402.97 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone
PubChem CID9272919
Molecular FormulaC23H31ClN2O2
Molecular Weight402.97 g/mol
Exact Mass402.21
IUPAC Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)CC1
InChIInChI=1S/C23H31ClN2O2/c1-16-2-3-19(24)9-20(16)25-4-6-26(7-5-25)21(27)14-22-10-17-8-18(11-22)13-23(28,12-17)15-22/h2-3,9,17-18,28H,4-8,10-15H2,1H3/t17-,18+,22?,23?
InChIKeyWJTMRATTWLYLJW-WVKNIADZSA-N
XLogP4.02
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.97
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
3-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119829106
7-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]heptan-1-one
CID 119829060
5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-5-methylpyrrolidin-2-one
CID 45232703
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
CID 90872728
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119829102
(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylbutan-1-one
CID 28572840
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92672754
1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
CID 26052963
3-(4-chloro-2-fluorophenyl)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one
CID 130471020
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 99817362
5-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-5-cyclopentylimidazolidine-2,4-dione
CID 121437938

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone?
The IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone (CID 9272919) is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone.
What is the SMILES notation for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone?
The canonical SMILES for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone is Cc1ccc(Cl)cc1N1CCN(C(=O)CC23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)CC1.
What is the InChIKey of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone?
The InChIKey is WJTMRATTWLYLJW-WVKNIADZSA-N. The full InChI is InChI=1S/C23H31ClN2O2/c1-16-2-3-19(24)9-20(16)25-4-6-26(7-5-25)21(27)14-22-10-17-8-18(11-22)13-23(28,12-17)15-22/h2-3,9,17-18,28H,4-8,10-15H2,1H3/t17-,18+,22?,23?.
What are the key properties of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone?
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone has a molecular weight of 402.97 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone is sourced from PubChem (CID 9272919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).