1-(4-benzoylpiperazin-1-yl)-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone

C23H30N2O3 — CID 98128914

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone
SMILESO=C(CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C23H30N2O3/c26-20(15-22-11-17-10-18(12-22)14-23(28,13-17)16-22)24-6-8-25(9-7-24)21(27)19-4-2-1-3-5-19/h1-5,17-18,28H,6-16H2/t17-,18-,22?,23?/m1/s1
InChIKeyRFVXRMRDKBDNOD-YUOVDFJASA-N
MW382.50 g/mol
LogP2.69
Rot. Bonds3

About 1-(4-benzoylpiperazin-1-yl)-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone

1-(4-benzoylpiperazin-1-yl)-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone (PubChem CID 98128914) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone
PubChem CID98128914
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone
SMILESO=C(CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C23H30N2O3/c26-20(15-22-11-17-10-18(12-22)14-23(28,13-17)16-22)24-6-8-25(9-7-24)21(27)19-4-2-1-3-5-19/h1-5,17-18,28H,6-16H2/t17-,18-,22?,23?/m1/s1
InChIKeyRFVXRMRDKBDNOD-YUOVDFJASA-N
XLogP2.69
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone
CID 9368840
N-[2-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 108534238
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone
CID 9225949
phenacyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9127158
2-(1-adamantyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78849793
N-(4-fluorophenyl)-2-[4-[2-(3-hydroxy-1-adamantyl)acetyl]piperazin-1-yl]acetamide
CID 24547641
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone
CID 9272919
N-(4-fluorophenyl)-2-[4-[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]piperazin-1-yl]acetamide
CID 9405187
2-(3-hydroxy-1-adamantyl)-N-phenylacetamide
CID 18104229
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 108534538
2-(1-adamantyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108545376
2-(3-hydroxy-1-adamantyl)-1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 56809459

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone (CID 98128914) is 1-(4-benzoylpiperazin-1-yl)-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone is O=C(CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone?
The InChIKey is RFVXRMRDKBDNOD-YUOVDFJASA-N. The full InChI is InChI=1S/C23H30N2O3/c26-20(15-22-11-17-10-18(12-22)14-23(28,13-17)16-22)24-6-8-25(9-7-24)21(27)19-4-2-1-3-5-19/h1-5,17-18,28H,6-16H2/t17-,18-,22?,23?/m1/s1.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone?
1-(4-benzoylpiperazin-1-yl)-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone has a molecular weight of 382.50 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone is sourced from PubChem (CID 98128914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).