2-hydroxy-1-[4-[[(3S,5R)-4-(4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethanone

C23H28N2O4 — CID 160501122

IUPAC2-hydroxy-1-[4-[[(3S,5R)-4-(4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethanone
SMILESCOc1ccc(C(=O)N2[C@H](C)CN(Cc3ccc(C(=O)CO)cc3)C[C@@H]2C)cc1
InChIInChI=1S/C23H28N2O4/c1-16-12-24(14-18-4-6-19(7-5-18)22(27)15-26)13-17(2)25(16)23(28)20-8-10-21(29-3)11-9-20/h4-11,16-17,26H,12-15H2,1-3H3/t16-,17+
InChIKeyQRUGQMBAFBOUFA-CALCHBBNSA-N
MW396.49 g/mol
LogP2.61
Rot. Bonds6

About 2-hydroxy-1-[4-[[(3S,5R)-4-(4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethanone

2-hydroxy-1-[4-[[(3S,5R)-4-(4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethanone (PubChem CID 160501122) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-hydroxy-1-[4-[[(3S,5R)-4-(4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[4-[[(3S,5R)-4-(4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethanone
PubChem CID160501122
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name2-hydroxy-1-[4-[[(3S,5R)-4-(4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethanone
SMILESCOc1ccc(C(=O)N2[C@H](C)CN(Cc3ccc(C(=O)CO)cc3)C[C@@H]2C)cc1
InChIInChI=1S/C23H28N2O4/c1-16-12-24(14-18-4-6-19(7-5-18)22(27)15-26)13-17(2)25(16)23(28)20-8-10-21(29-3)11-9-20/h4-11,16-17,26H,12-15H2,1-3H3/t16-,17+
InChIKeyQRUGQMBAFBOUFA-CALCHBBNSA-N
XLogP2.61
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-hydroxy-1-[4-[[(3S,5R)-4-(4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethanone with MolForge

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Related Compounds

N-hydroxy-4-[[(3R,5S)-4-(4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]benzamide
CID 118367551
1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-(pyrrolidin-1-ylmethyl)benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 148715636
1-[4-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 147523502
1-[4-[[(3S,5R)-4-[3-[(4-acetylpiperazin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 158073855
1-[4-[[(3S,5R)-3,5-dimethyl-4-(3-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 159750912
1-[4-[[(3S,5R)-3,5-dimethyl-4-[3-[[4-(3-methylbutyl)piperazin-1-yl]methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 162217513
(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46944572
1-[4-[[(3R,5S)-3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 158824822
4-[[(3R,5S)-4-[4-[(3-fluoropyrrolidin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259897
methyl 4-[[(3R,5S)-3,5-dimethyl-4-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]benzoate
CID 118367348
4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 151012323
(4-methoxyphenyl)-(2-methylaziridin-1-yl)methanone
CID 11194838

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-[[(3S,5R)-4-(4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethanone?
The IUPAC name of 2-hydroxy-1-[4-[[(3S,5R)-4-(4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethanone (CID 160501122) is 2-hydroxy-1-[4-[[(3S,5R)-4-(4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[4-[[(3S,5R)-4-(4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethanone?
The canonical SMILES for 2-hydroxy-1-[4-[[(3S,5R)-4-(4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethanone is COc1ccc(C(=O)N2[C@H](C)CN(Cc3ccc(C(=O)CO)cc3)C[C@@H]2C)cc1.
What is the InChIKey of 2-hydroxy-1-[4-[[(3S,5R)-4-(4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethanone?
The InChIKey is QRUGQMBAFBOUFA-CALCHBBNSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-16-12-24(14-18-4-6-19(7-5-18)22(27)15-26)13-17(2)25(16)23(28)20-8-10-21(29-3)11-9-20/h4-11,16-17,26H,12-15H2,1-3H3/t16-,17+.
What are the key properties of 2-hydroxy-1-[4-[[(3S,5R)-4-(4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethanone?
2-hydroxy-1-[4-[[(3S,5R)-4-(4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethanone has a molecular weight of 396.49 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-[[(3S,5R)-4-(4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 160501122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).