1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone

C29H32N2O5 — CID 166634943

IUPAC1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone
SMILESCOc1cc(C[C@H]2CN(C(C)=O)[C@@H](Cc3ccccc3)CN2C(=O)c2ccccc2)cc(OC)c1O
InChIInChI=1S/C29H32N2O5/c1-20(32)30-18-25(15-22-16-26(35-2)28(33)27(17-22)36-3)31(29(34)23-12-8-5-9-13-23)19-24(30)14-21-10-6-4-7-11-21/h4-13,16-17,24-25,33H,14-15,18-19H2,1-3H3/t24-,25-/m0/s1
InChIKeyZYUBUHISUWBOME-DQEYMECFSA-N
MW488.58 g/mol
LogP3.94
Rot. Bonds7

About 1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone

1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 166634943) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is 1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID166634943
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Name1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone
SMILESCOc1cc(C[C@H]2CN(C(C)=O)[C@@H](Cc3ccccc3)CN2C(=O)c2ccccc2)cc(OC)c1O
InChIInChI=1S/C29H32N2O5/c1-20(32)30-18-25(15-22-16-26(35-2)28(33)27(17-22)36-3)31(29(34)23-12-8-5-9-13-23)19-24(30)14-21-10-6-4-7-11-21/h4-13,16-17,24-25,33H,14-15,18-19H2,1-3H3/t24-,25-/m0/s1
InChIKeyZYUBUHISUWBOME-DQEYMECFSA-N
XLogP3.94
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

(alphaE)-4-Hydroxy-alpha-((4-hydroxy-3-methoxyphenyl)methylene)-N-(2-(4-hydroxyphenyl)ethyl)-3,5-dimethoxybenzeneacetamide
CID 5321487
Cyclohexanecarboxylic acid, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester
CID 3075895
Octanoic acid, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester
CID 3075896
Piperazine, 1,4-bis(3,4,5-trimethoxybenzoyl)-
CID 120984
Chrysosporazine D
CID 146683261
1-(3-Phenylprop-2-enyl)-4-(3,4,5-trimethoxybenzoyl)piperazine
CID 1048988
Decanoic acid, (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl ester
CID 3075897
Oxalic acid;(4-phenylphenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 2880001
(4-Pentan-3-ylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 1131674
2-Methyl-1,4-bis(3,4,5-trimethoxybenzoyl)piperazine
CID 460553
3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 9890095
3,3-Diphenyl-1-[4-[phenyl-(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 10099069

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone (CID 166634943) is 1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone is COc1cc(C[C@H]2CN(C(C)=O)[C@@H](Cc3ccccc3)CN2C(=O)c2ccccc2)cc(OC)c1O.
What is the InChIKey of 1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is ZYUBUHISUWBOME-DQEYMECFSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-20(32)30-18-25(15-22-16-26(35-2)28(33)27(17-22)36-3)31(29(34)23-12-8-5-9-13-23)19-24(30)14-21-10-6-4-7-11-21/h4-13,16-17,24-25,33H,14-15,18-19H2,1-3H3/t24-,25-/m0/s1.
What are the key properties of 1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone?
1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 488.58 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 166634943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).