methyl 4-[[(2S,6R)-4-[3-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate

C26H28N2O4 — CID 118367221

IUPACmethyl 4-[[(2S,6R)-4-[3-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2[C@H](C)CN(C(=O)c3cccc(-c4ccoc4)c3)C[C@@H]2C)cc1
InChIInChI=1S/C26H28N2O4/c1-18-14-27(25(29)23-6-4-5-22(13-23)24-11-12-32-17-24)15-19(2)28(18)16-20-7-9-21(10-8-20)26(30)31-3/h4-13,17-19H,14-16H2,1-3H3/t18-,19+
InChIKeyZOVCTMRMBUTXOJ-KDURUIRLSA-N
MW432.52 g/mol
LogP4.47
Rot. Bonds5

About methyl 4-[[(2S,6R)-4-[3-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate

methyl 4-[[(2S,6R)-4-[3-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate (PubChem CID 118367221) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is methyl 4-[[(2S,6R)-4-[3-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S,6R)-4-[3-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate
PubChem CID118367221
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Namemethyl 4-[[(2S,6R)-4-[3-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2[C@H](C)CN(C(=O)c3cccc(-c4ccoc4)c3)C[C@@H]2C)cc1
InChIInChI=1S/C26H28N2O4/c1-18-14-27(25(29)23-6-4-5-22(13-23)24-11-12-32-17-24)15-19(2)28(18)16-20-7-9-21(10-8-20)26(30)31-3/h4-13,17-19H,14-16H2,1-3H3/t18-,19+
InChIKeyZOVCTMRMBUTXOJ-KDURUIRLSA-N
XLogP4.47
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(2S,6R)-4-[3-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate with MolForge

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Related Compounds

1-[4-[[(2R,6S)-4-[3-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 149412119
1-[4-[[(2R,6S)-4-[3-(furan-2-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 148726594
1-[4-[[(2R,6S)-4-[2-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 147780272
methyl 4-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzoate
CID 124570084
methyl 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoate
CID 118367502
methyl 4-[[(3S,5R)-3,5-dimethyl-4-[(3-pyridin-3-ylphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 118367287
(4-benzyl-3,5-dimethylpiperazin-1-yl)-(3-chlorophenyl)methanone
CID 110657704
methyl 4-[[3-(furan-3-yl)-N-(thiomorpholine-4-carbonyl)anilino]methyl]benzoate
CID 175166485
methyl 4-[[(2S,6R)-4-[[4-(dimethylamino)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367462
methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367213
methyl 4-[[(3S)-4-[(2-iodophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 135269460
methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate
CID 118367175

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,6R)-4-[3-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(2S,6R)-4-[3-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate (CID 118367221) is methyl 4-[[(2S,6R)-4-[3-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2S,6R)-4-[3-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2S,6R)-4-[3-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2[C@H](C)CN(C(=O)c3cccc(-c4ccoc4)c3)C[C@@H]2C)cc1.
What is the InChIKey of methyl 4-[[(2S,6R)-4-[3-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate?
The InChIKey is ZOVCTMRMBUTXOJ-KDURUIRLSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-18-14-27(25(29)23-6-4-5-22(13-23)24-11-12-32-17-24)15-19(2)28(18)16-20-7-9-21(10-8-20)26(30)31-3/h4-13,17-19H,14-16H2,1-3H3/t18-,19+.
What are the key properties of methyl 4-[[(2S,6R)-4-[3-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate?
methyl 4-[[(2S,6R)-4-[3-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate has a molecular weight of 432.52 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S,6R)-4-[3-(furan-3-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 118367221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).